The material described by CaPtP crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to two equivalent Pt(1), four equivalent Pt(2), two equivalent P(2), and four equivalent P(1) atoms. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to two equivalent Pt(2), four equivalent Pt(1), and four equivalent P(2) atoms. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one Pt(2), one P(1), and two equivalent P(2) atoms. In the second Pt site, Pt(2) is bonded in a 5-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one Pt(1), one P(2), and two equivalent P(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent Ca(1), one Pt(1), and two equivalent Pt(2) atoms to form a mixture of distorted face, corner, and edge-sharing PCa4Pt3 pentagonal bipyramids. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one Pt(2), and two equivalent Pt(1) atoms. is represented by the CIF file [CIF]
data_CaPPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.370
_cell_length_b   6.531
_cell_length_c   8.322
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.514
_cell_formula_units_Z   4
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  0.000  0.866  0.127  1.0
  Ca  Ca1  1  0.000  0.929  0.588  1.0
  Ca  Ca2  1  0.000  0.429  0.412  1.0
  Ca  Ca3  1  0.000  0.366  0.873  1.0
  P  P4  1  0.500  0.170  0.072  1.0
  P  P5  1  0.500  0.747  0.384  1.0
  P  P6  1  0.500  0.670  0.928  1.0
  P  P7  1  0.500  0.247  0.616  1.0
  Pt  Pt8  1  0.500  0.115  0.342  1.0
  Pt  Pt9  1  0.500  0.497  0.168  1.0
  Pt  Pt10  1  0.500  0.997  0.832  1.0
  Pt  Pt11  1  0.500  0.615  0.658  1.0
[/CIF]
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The material described by CaPtP crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to two equivalent Pt(1), four equivalent Pt(2), two equivalent P(2), and four equivalent P(1) atoms. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to two equivalent Pt(2), four equivalent Pt(1), and four equivalent P(2) atoms. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one Pt(2), one P(1), and two equivalent P(2) atoms. In the second Pt site, Pt(2) is bonded in a 5-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one Pt(1), one P(2), and two equivalent P(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent Ca(1), one Pt(1), and two equivalent Pt(2) atoms to form a mixture of distorted face, corner, and edge-sharing PCa4Pt3 pentagonal bipyramids. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one Pt(2), and two equivalent Pt(1) atoms. is represented by the CIF file [CIF]
data_CaPPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.370
_cell_length_b   6.531
_cell_length_c   8.322
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.514
_cell_formula_units_Z   4
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  0.000  0.866  0.127  1.0
  Ca  Ca1  1  0.000  0.929  0.588  1.0
  Ca  Ca2  1  0.000  0.429  0.412  1.0
  Ca  Ca3  1  0.000  0.366  0.873  1.0
  P  P4  1  0.500  0.170  0.072  1.0
  P  P5  1  0.500  0.747  0.384  1.0
  P  P6  1  0.500  0.670  0.928  1.0
  P  P7  1  0.500  0.247  0.616  1.0
  Pt  Pt8  1  0.500  0.115  0.342  1.0
  Pt  Pt9  1  0.500  0.497  0.168  1.0
  Pt  Pt10  1  0.500  0.997  0.832  1.0
  Pt  Pt11  1  0.500  0.615  0.658  1.0
[/CIF]
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