data_CaSiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.88
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   117.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiPt
_chemical_formula_sum   'Ca4 Si4 Pt4'
_cell_volume   240.54
_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  0.07  0.12  0.09  1.0
  Ca  Ca1  1  0.84  0.7  0.65  1.0
  Ca  Ca2  1  0.33  0.76  0.79  1.0
  Ca  Ca3  1  0.56  0.18  0.23  1.0
  Si  Si4  1  0.2  0.23  0.36  1.0
  Si  Si5  1  0.2  0.65  0.52  1.0
  Si  Si6  1  0.97  0.17  0.08  1.0
  Si  Si7  1  0.42  0.71  0.8  1.0
  Pt  Pt8  1  0.38  0.3  0.56  1.0
  Pt  Pt9  1  0.02  0.58  0.32  1.0
  Pt  Pt10  1  0.15  0.64  0.12  1.0
  Pt  Pt11  1  0.25  0.24  0.76  1.0

data_CaSiPt
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.88
_cell_length_b   5.94
_cell_length_c   7.29
_cell_angle_alpha   109.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaSiPt
_chemical_formula_sum   'Ca4 Si4 Pt4'
_cell_volume   240.54
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.26  0.57  0.21  1.0
  Ca  Ca1  2  0.32  0.22  0.35  1.0
  Si  Si2  2  0.21  0.07  0.08  1.0
  Si  Si3  2  0.27  0.14  0.36  1.0
  Pt  Pt4  2  0.14  0.06  0.88  1.0
  Pt  Pt5  2  0.2  0.73  0.68  1.0

Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt
Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt 0 6 - o o 0 3 o o o 1 8 o o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 11 + o o 1 9 + o o 1 10 + o + 1 2 + o o 2 7 o o o 3 6 - o o 3 6 o o o 3 11 o o - 3 10 o o o 3 8 o o o 3 4 o o o 3 4 + o o 3 9 + o o 4 8 o o o 5 9 o o o 8 11 o o o 9 10 o o o 
CaPtSi crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(2), two equivalent Pt(2), and one Si(2) atom. The Ca(1)-Ca(2) bond length is 2.60 Å. There is one shorter (2.89 Å) and one longer (3.30 Å) Ca(1)-Pt(2) bond length. The Ca(1)-Si(2) bond length is 0.60 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one Ca(1), two equivalent Pt(1), two equivalent Pt(2), one Si(2), and two equivalent Si(1) atoms. There is one shorter (3.30 Å) and one longer (3.43 Å) Ca(2)-Pt(1) bond length. There is one shorter (3.24 Å) and one longer (3.44 Å) Ca(2)-Pt(2) bond length. The Ca(2)-Si(2) bond length is 3.19 Å. There is one shorter (2.81 Å) and one longer (3.46 Å) Ca(2)-Si(1) bond length. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted single-bond geometry to two equivalent Ca(2), one Pt(2), and one Si(1) atom. The Pt(1)-Pt(2) bond length is 2.03 Å. The Pt(1)-Si(1) bond length is 1.47 Å. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Pt(1), and one Si(2) atom. The Pt(2)-Si(2) bond length is 2.90 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 1-coordinate geometry to two equivalent Ca(2) and one Pt(1) atom. In the second Si site, Si(2) is bonded in a single-bond geometry to one Ca(1), one Ca(2), and one Pt(2) atom.