The compound described by CaPtAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Pt(3), four equivalent Pt(2), two equivalent As(1), and four equivalent As(2) atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. In the second Ca site, Ca(2) is bonded to two equivalent Pt(2), four equivalent Pt(1), two equivalent As(3), and four equivalent As(1) atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. In the third Ca site, Ca(3) is bonded to two equivalent Pt(1), four equivalent Pt(3), two equivalent As(2), and four equivalent As(3) atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 9-coordinate geometry to two equivalent Ca(3), four equivalent Ca(2), one As(1), and two equivalent As(3) atoms. In the second Pt site, Pt(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one As(2), and two equivalent As(1) atoms. In the third Pt site, Pt(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(3), one As(3), and two equivalent As(2) atoms. In the fourth Pt site, Pt(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(3), one As(3), and two equivalent As(2) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one Pt(1), and two equivalent Pt(2) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to two equivalent Ca(3), four equivalent Ca(1), one Pt(2), and two equivalent Pt(3) atoms. In the third As site, As(3) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(3), one Pt(3), and two equivalent Pt(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAsPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.191
_cell_length_b   4.191
_cell_length_c   22.218
_cell_angle_alpha   95.412
_cell_angle_beta   95.412
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.744
_cell_formula_units_Z   6
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  1.000  1.000  0.999  1.0
  Ca  Ca1  1  0.750  0.250  0.499  1.0
  Ca  Ca2  1  0.166  0.166  0.332  1.0
  Ca  Ca3  1  0.916  0.416  0.832  1.0
  Ca  Ca4  1  0.833  0.833  0.666  1.0
  Ca  Ca5  1  0.583  0.083  0.166  1.0
  As  As6  1  0.694  0.694  0.387  1.0
  As  As7  1  0.277  0.777  0.554  1.0
  As  As8  1  0.527  0.527  0.054  1.0
  As  As9  1  0.444  0.944  0.887  1.0
  As  As10  1  0.110  0.610  0.220  1.0
  As  As11  1  0.360  0.360  0.720  1.0
  Pt  Pt12  1  0.388  0.888  0.777  1.0
  Pt  Pt13  1  0.638  0.638  0.277  1.0
  Pt  Pt14  1  0.472  0.472  0.944  1.0
  Pt  Pt15  1  0.055  0.555  0.109  1.0
  Pt  Pt16  1  0.305  0.305  0.609  1.0
  Pt  Pt17  1  0.222  0.722  0.444  1.0
[/CIF]
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The compound described by CaPtAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Pt(3), four equivalent Pt(2), two equivalent As(1), and four equivalent As(2) atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. In the second Ca site, Ca(2) is bonded to two equivalent Pt(2), four equivalent Pt(1), two equivalent As(3), and four equivalent As(1) atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. In the third Ca site, Ca(3) is bonded to two equivalent Pt(1), four equivalent Pt(3), two equivalent As(2), and four equivalent As(3) atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 9-coordinate geometry to two equivalent Ca(3), four equivalent Ca(2), one As(1), and two equivalent As(3) atoms. In the second Pt site, Pt(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one As(2), and two equivalent As(1) atoms. In the third Pt site, Pt(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(3), one As(3), and two equivalent As(2) atoms. In the fourth Pt site, Pt(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(3), one As(3), and two equivalent As(2) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one Pt(1), and two equivalent Pt(2) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to two equivalent Ca(3), four equivalent Ca(1), one Pt(2), and two equivalent Pt(3) atoms. In the third As site, As(3) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(3), one Pt(3), and two equivalent Pt(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAsPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.191
_cell_length_b   4.191
_cell_length_c   22.218
_cell_angle_alpha   95.412
_cell_angle_beta   95.412
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.744
_cell_formula_units_Z   6
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  1.000  1.000  0.999  1.0
  Ca  Ca1  1  0.750  0.250  0.499  1.0
  Ca  Ca2  1  0.166  0.166  0.332  1.0
  Ca  Ca3  1  0.916  0.416  0.832  1.0
  Ca  Ca4  1  0.833  0.833  0.666  1.0
  Ca  Ca5  1  0.583  0.083  0.166  1.0
  As  As6  1  0.694  0.694  0.387  1.0
  As  As7  1  0.277  0.777  0.554  1.0
  As  As8  1  0.527  0.527  0.054  1.0
  As  As9  1  0.444  0.944  0.887  1.0
  As  As10  1  0.110  0.610  0.220  1.0
  As  As11  1  0.360  0.360  0.720  1.0
  Pt  Pt12  1  0.388  0.888  0.777  1.0
  Pt  Pt13  1  0.638  0.638  0.277  1.0
  Pt  Pt14  1  0.472  0.472  0.944  1.0
  Pt  Pt15  1  0.055  0.555  0.109  1.0
  Pt  Pt16  1  0.305  0.305  0.609  1.0
  Pt  Pt17  1  0.222  0.722  0.444  1.0
[/CIF]
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