The compound described by Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(4)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to three equivalent O(3) and three equivalent O(9) atoms to form LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(4)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Li site, Li(4) is bonded to three equivalent O(10) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fifth Li site, Li(5) is bonded to three equivalent O(11) and three equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Li(7)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the sixth Li site, Li(6) is bonded to three equivalent O(12) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(7)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the seventh Li site, Li(7) is bonded to three equivalent O(11) and three equivalent O(6) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(12) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Mn site, Mn(2) is bonded to three equivalent O(10) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Mn site, Mn(4) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Co(1) is bonded to three equivalent O(4) and three equivalent O(9) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mn(3) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to three equivalent Li(3) and three equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(9)Li3Co3 octahedra, corners with three equivalent O(8)Li3Mn3 octahedra, edges with three equivalent O(9)Li3Co3 octahedra, edges with three equivalent O(8)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth O site, O(4) is bonded to three equivalent Li(4) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(9)Li3Co3 octahedra, corners with three equivalent O(10)Li3Mn3 octahedra, edges with three equivalent O(9)Li3Co3 octahedra, edges with three equivalent O(10)Li3Mn3 octahedra, and edges with six equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to three equivalent Li(5) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(10)Li3Mn3 octahedra, corners with three equivalent O(11)Li6 octahedra, edges with three equivalent O(10)Li3Mn3 octahedra, edges with three equivalent O(11)Li6 octahedra, and edges with six equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the sixth O site, O(6) is bonded to three equivalent Li(6) and three equivalent Li(7) atoms to form OLi6 octahedra that share corners with three equivalent O(12)Li3Mn3 octahedra, corners with three equivalent O(11)Li6 octahedra, edges with three equivalent O(12)Li3Mn3 octahedra, edges with three equivalent O(11)Li6 octahedra, and edges with six equivalent O(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to three equivalent Li(1) and three equivalent Mn(3) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to three equivalent Li(2) and three equivalent Mn(4) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O site, O(9) is bonded to three equivalent Li(3) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with six equivalent O(9)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the tenth O site, O(10) is bonded to three equivalent Li(4) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with six equivalent O(10)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the eleventh O site, O(11) is bonded to three equivalent Li(5) and three equivalent Li(7) atoms to form OLi6 octahedra that share corners with three equivalent O(5)Li3Mn3 octahedra, corners with three equivalent O(6)Li6 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li6 octahedra, and edges with six equivalent O(11)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the twelfth O site, O(12) is bonded to three equivalent Li(6) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(6)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(6)Li6 octahedra, and edges with six equivalent O(12)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. is represented by the CIF file [CIF]
data_Li7Mn4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.033
_cell_length_b   3.033
_cell_length_c   29.490
_cell_angle_alpha   87.006
_cell_angle_beta   87.006
_cell_angle_gamma   56.287
_symmetry_Int_Tables_number   1
_cell_volume   225.333
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.333  0.333  0.917  1.0
  Li  Li1  1  0.000  0.000  0.750  1.0
  Li  Li2  1  0.666  0.666  0.581  1.0
  Li  Li3  1  0.334  0.334  0.418  1.0
  Li  Li4  1  0.995  0.995  0.245  1.0
  Li  Li5  1  0.670  0.670  0.088  1.0
  Li  Li6  1  0.334  0.334  0.167  1.0
  Mn  Mn7  1  0.003  0.003  0.000  1.0
  Mn  Mn8  1  0.665  0.665  0.333  1.0
  Mn  Mn9  1  0.667  0.667  0.833  1.0
  Mn  Mn10  1  0.332  0.332  0.667  1.0
  Co  Co11  1  1.000  1.000  0.500  1.0
  O  O12  1  0.649  0.649  0.961  1.0
  O  O13  1  0.312  0.312  0.795  1.0
  O  O14  1  0.980  0.980  0.629  1.0
  O  O15  1  0.676  0.676  0.462  1.0
  O  O16  1  0.320  0.320  0.297  1.0
  O  O17  1  0.997  0.997  0.125  1.0
  O  O18  1  0.022  0.022  0.872  1.0
  O  O19  1  0.687  0.687  0.705  1.0
  O  O20  1  0.324  0.324  0.538  1.0
  O  O21  1  0.016  0.016  0.371  1.0
  O  O22  1  0.669  0.669  0.209  1.0
  O  O23  1  0.348  0.348  0.036  1.0
[/CIF]
.
The compound described by Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(4)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to three equivalent O(3) and three equivalent O(9) atoms to form LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(4)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Li site, Li(4) is bonded to three equivalent O(10) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fifth Li site, Li(5) is bonded to three equivalent O(11) and three equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Li(7)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the sixth Li site, Li(6) is bonded to three equivalent O(12) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(7)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the seventh Li site, Li(7) is bonded to three equivalent O(11) and three equivalent O(6) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(12) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Mn site, Mn(2) is bonded to three equivalent O(10) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Mn site, Mn(4) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Co(1) is bonded to three equivalent O(4) and three equivalent O(9) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mn(3) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to three equivalent Li(3) and three equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(9)Li3Co3 octahedra, corners with three equivalent O(8)Li3Mn3 octahedra, edges with three equivalent O(9)Li3Co3 octahedra, edges with three equivalent O(8)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth O site, O(4) is bonded to three equivalent Li(4) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(9)Li3Co3 octahedra, corners with three equivalent O(10)Li3Mn3 octahedra, edges with three equivalent O(9)Li3Co3 octahedra, edges with three equivalent O(10)Li3Mn3 octahedra, and edges with six equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to three equivalent Li(5) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(10)Li3Mn3 octahedra, corners with three equivalent O(11)Li6 octahedra, edges with three equivalent O(10)Li3Mn3 octahedra, edges with three equivalent O(11)Li6 octahedra, and edges with six equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the sixth O site, O(6) is bonded to three equivalent Li(6) and three equivalent Li(7) atoms to form OLi6 octahedra that share corners with three equivalent O(12)Li3Mn3 octahedra, corners with three equivalent O(11)Li6 octahedra, edges with three equivalent O(12)Li3Mn3 octahedra, edges with three equivalent O(11)Li6 octahedra, and edges with six equivalent O(6)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to three equivalent Li(1) and three equivalent Mn(3) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to three equivalent Li(2) and three equivalent Mn(4) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O site, O(9) is bonded to three equivalent Li(3) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with six equivalent O(9)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the tenth O site, O(10) is bonded to three equivalent Li(4) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with six equivalent O(10)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the eleventh O site, O(11) is bonded to three equivalent Li(5) and three equivalent Li(7) atoms to form OLi6 octahedra that share corners with three equivalent O(5)Li3Mn3 octahedra, corners with three equivalent O(6)Li6 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li6 octahedra, and edges with six equivalent O(11)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the twelfth O site, O(12) is bonded to three equivalent Li(6) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(6)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(6)Li6 octahedra, and edges with six equivalent O(12)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. is represented by the CIF file [CIF]
data_Li7Mn4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.033
_cell_length_b   3.033
_cell_length_c   29.490
_cell_angle_alpha   87.006
_cell_angle_beta   87.006
_cell_angle_gamma   56.287
_symmetry_Int_Tables_number   1
_cell_volume   225.333
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.333  0.333  0.917  1.0
  Li  Li1  1  0.000  0.000  0.750  1.0
  Li  Li2  1  0.666  0.666  0.581  1.0
  Li  Li3  1  0.334  0.334  0.418  1.0
  Li  Li4  1  0.995  0.995  0.245  1.0
  Li  Li5  1  0.670  0.670  0.088  1.0
  Li  Li6  1  0.334  0.334  0.167  1.0
  Mn  Mn7  1  0.003  0.003  0.000  1.0
  Mn  Mn8  1  0.665  0.665  0.333  1.0
  Mn  Mn9  1  0.667  0.667  0.833  1.0
  Mn  Mn10  1  0.332  0.332  0.667  1.0
  Co  Co11  1  1.000  1.000  0.500  1.0
  O  O12  1  0.649  0.649  0.961  1.0
  O  O13  1  0.312  0.312  0.795  1.0
  O  O14  1  0.980  0.980  0.629  1.0
  O  O15  1  0.676  0.676  0.462  1.0
  O  O16  1  0.320  0.320  0.297  1.0
  O  O17  1  0.997  0.997  0.125  1.0
  O  O18  1  0.022  0.022  0.872  1.0
  O  O19  1  0.687  0.687  0.705  1.0
  O  O20  1  0.324  0.324  0.538  1.0
  O  O21  1  0.016  0.016  0.371  1.0
  O  O22  1  0.669  0.669  0.209  1.0
  O  O23  1  0.348  0.348  0.036  1.0
[/CIF]
.