The material structure described by CaPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Pm(1,1) atoms to form CaPm12 cuboctahedra that share corners with six equivalent Ca(1)Pm12 cuboctahedra; corners with twelve Pm(1,1)Ca4Pm8 cuboctahedra; edges with eighteen Pm(1,1)Ca4Pm8 cuboctahedra; faces with eight equivalent Ca(1)Pm12 cuboctahedra; and faces with twelve Pm(1,1)Ca4Pm8 cuboctahedra. There are two inequivalent Pm sites. In the first Pm site, Pm(1) is bonded to four equivalent Ca(1) and eight Pm(1,1) atoms to form PmCa4Pm8 cuboctahedra that share corners with four equivalent Ca(1)Pm12 cuboctahedra; corners with fourteen Pm(1,1)Ca4Pm8 cuboctahedra; edges with six equivalent Ca(1)Pm12 cuboctahedra; edges with twelve Pm(1,1)Ca4Pm8 cuboctahedra; faces with four equivalent Ca(1)Pm12 cuboctahedra; and faces with sixteen Pm(1,1)Ca4Pm8 cuboctahedra. In the second Pm site, Pm(1) is bonded to four equivalent Ca(1) and eight equivalent Pm(1) atoms to form PmCa4Pm8 cuboctahedra that share corners with four equivalent Ca(1)Pm12 cuboctahedra; corners with fourteen Pm(1,1)Ca4Pm8 cuboctahedra; edges with six equivalent Ca(1)Pm12 cuboctahedra; edges with twelve equivalent Pm(1)Ca4Pm8 cuboctahedra; faces with four equivalent Ca(1)Pm12 cuboctahedra; and faces with sixteen Pm(1,1)Ca4Pm8 cuboctahedra. is represented by the CIF file [CIF]
data_CaPm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.444
_cell_length_b   7.444
_cell_length_c   5.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   286.663
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Pm  Pm2  1  0.164  0.329  0.250  1.0
  Pm  Pm3  1  0.671  0.836  0.250  1.0
  Pm  Pm4  1  0.164  0.836  0.250  1.0
  Pm  Pm5  1  0.836  0.671  0.750  1.0
  Pm  Pm6  1  0.329  0.164  0.750  1.0
  Pm  Pm7  1  0.836  0.164  0.750  1.0
[/CIF]
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The material structure described by CaPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Pm(1,1) atoms to form CaPm12 cuboctahedra that share corners with six equivalent Ca(1)Pm12 cuboctahedra; corners with twelve Pm(1,1)Ca4Pm8 cuboctahedra; edges with eighteen Pm(1,1)Ca4Pm8 cuboctahedra; faces with eight equivalent Ca(1)Pm12 cuboctahedra; and faces with twelve Pm(1,1)Ca4Pm8 cuboctahedra. There are two inequivalent Pm sites. In the first Pm site, Pm(1) is bonded to four equivalent Ca(1) and eight Pm(1,1) atoms to form PmCa4Pm8 cuboctahedra that share corners with four equivalent Ca(1)Pm12 cuboctahedra; corners with fourteen Pm(1,1)Ca4Pm8 cuboctahedra; edges with six equivalent Ca(1)Pm12 cuboctahedra; edges with twelve Pm(1,1)Ca4Pm8 cuboctahedra; faces with four equivalent Ca(1)Pm12 cuboctahedra; and faces with sixteen Pm(1,1)Ca4Pm8 cuboctahedra. In the second Pm site, Pm(1) is bonded to four equivalent Ca(1) and eight equivalent Pm(1) atoms to form PmCa4Pm8 cuboctahedra that share corners with four equivalent Ca(1)Pm12 cuboctahedra; corners with fourteen Pm(1,1)Ca4Pm8 cuboctahedra; edges with six equivalent Ca(1)Pm12 cuboctahedra; edges with twelve equivalent Pm(1)Ca4Pm8 cuboctahedra; faces with four equivalent Ca(1)Pm12 cuboctahedra; and faces with sixteen Pm(1,1)Ca4Pm8 cuboctahedra. is represented by the CIF file [CIF]
data_CaPm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.444
_cell_length_b   7.444
_cell_length_c   5.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   286.663
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Pm  Pm2  1  0.164  0.329  0.250  1.0
  Pm  Pm3  1  0.671  0.836  0.250  1.0
  Pm  Pm4  1  0.164  0.836  0.250  1.0
  Pm  Pm5  1  0.836  0.671  0.750  1.0
  Pm  Pm6  1  0.329  0.164  0.750  1.0
  Pm  Pm7  1  0.836  0.164  0.750  1.0
[/CIF]
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