The material described by LiCaSn crystallizes in the trigonal P3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(2), one Sn(1), and three equivalent Sn(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent Ca(1), three equivalent Ca(2), and three equivalent Sn(1) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Sn(1), and three equivalent Sn(2) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(2), three equivalent Li(3), one Ca(2), one Ca(3), three equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(3), three equivalent Sn(1), and three equivalent Sn(3) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), three equivalent Sn(2), and three equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 11-coordinate geometry to one Li(1), one Li(3), three equivalent Li(2), three equivalent Ca(1), and three equivalent Ca(2) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to three equivalent Li(3), three equivalent Ca(1), three equivalent Ca(3), and one Sn(3) atom. In the third Sn site, Sn(3) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(2), three equivalent Ca(3), and one Sn(2) atom. is represented by the CIF card [CIF]
data_LiCaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.901
_cell_length_b   4.901
_cell_length_c   10.849
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   225.704
_cell_formula_units_Z   3
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  0.667  0.800  1.0
  Li  Li1  1  0.667  0.333  0.491  1.0
  Li  Li2  1  0.333  0.667  0.193  1.0
  Ca  Ca3  1  0.000  0.000  0.328  1.0
  Ca  Ca4  1  0.000  0.000  0.662  1.0
  Ca  Ca5  1  0.000  0.000  0.996  1.0
  Sn  Sn6  1  0.333  0.667  0.495  1.0
  Sn  Sn7  1  0.667  0.333  0.141  1.0
  Sn  Sn8  1  0.667  0.333  0.851  1.0
[/CIF]
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The material described by LiCaSn crystallizes in the trigonal P3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(2), one Sn(1), and three equivalent Sn(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent Ca(1), three equivalent Ca(2), and three equivalent Sn(1) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Sn(1), and three equivalent Sn(2) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(2), three equivalent Li(3), one Ca(2), one Ca(3), three equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(3), three equivalent Sn(1), and three equivalent Sn(3) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), three equivalent Sn(2), and three equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 11-coordinate geometry to one Li(1), one Li(3), three equivalent Li(2), three equivalent Ca(1), and three equivalent Ca(2) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to three equivalent Li(3), three equivalent Ca(1), three equivalent Ca(3), and one Sn(3) atom. In the third Sn site, Sn(3) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(2), three equivalent Ca(3), and one Sn(2) atom. is represented by the CIF card [CIF]
data_LiCaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.901
_cell_length_b   4.901
_cell_length_c   10.849
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   225.704
_cell_formula_units_Z   3
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  0.667  0.800  1.0
  Li  Li1  1  0.667  0.333  0.491  1.0
  Li  Li2  1  0.333  0.667  0.193  1.0
  Ca  Ca3  1  0.000  0.000  0.328  1.0
  Ca  Ca4  1  0.000  0.000  0.662  1.0
  Ca  Ca5  1  0.000  0.000  0.996  1.0
  Sn  Sn6  1  0.333  0.667  0.495  1.0
  Sn  Sn7  1  0.667  0.333  0.141  1.0
  Sn  Sn8  1  0.667  0.333  0.851  1.0
[/CIF]
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