data_CaAsPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.38
_cell_length_b   22.38
_cell_length_c   22.38
_cell_angle_alpha   169.16
_cell_angle_beta   169.16
_cell_angle_gamma   15.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsPt
_chemical_formula_sum   'Ca6 As6 Pt6'
_cell_volume   396.55
_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  0.11  0.0  0.11  1.0
  Ca  Ca1  1  0.0  0.0  0.2  1.0
  Ca  Ca2  1  0.11  0.0  0.73  1.0
  Ca  Ca3  1  0.0  0.0  0.82  1.0
  Ca  Ca4  1  0.11  0.0  0.49  1.0
  Ca  Ca5  1  0.0  0.0  0.58  1.0
  As  As6  1  0.0  0.11  0.5  1.0
  As  As7  1  0.0  0.0  0.15  1.0
  As  As8  1  0.0  0.11  0.89  1.0
  As  As9  1  0.0  0.0  0.77  1.0
  As  As10  1  0.0  0.0  0.21  1.0
  As  As11  1  0.0  0.11  0.3  1.0
  Pt  Pt12  1  0.0  0.0  0.23  1.0
  Pt  Pt13  1  0.0  0.11  0.96  1.0
  Pt  Pt14  1  0.0  0.11  0.33  1.0
  Pt  Pt15  1  0.0  0.0  0.67  1.0
  Pt  Pt16  1  0.0  0.11  0.76  1.0
  Pt  Pt17  1  0.0  0.0  0.24  1.0

data_CaAsPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   22.38
_cell_angle_alpha   95.42
_cell_angle_beta   95.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsPt
_chemical_formula_sum   'Ca6 As6 Pt6'
_cell_volume   396.55
_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  0.11  0.99  0.99  1.0
  Ca  Ca1  1  0.2  0.2  0.2  1.0
  Ca  Ca2  1  0.49  0.38  0.38  1.0
  Ca  Ca3  1  0.58  0.58  0.58  1.0
  Ca  Ca4  1  0.73  0.62  0.62  1.0
  Ca  Ca5  1  0.82  0.82  0.82  1.0
  As  As6  1  0.15  0.15  0.15  1.0
  As  As7  1  0.19  0.3  0.19  1.0
  As  As8  1  0.21  0.21  0.21  1.0
  As  As9  1  0.38  0.5  0.38  1.0
  As  As10  1  0.77  0.77  0.77  1.0
  As  As11  1  0.77  0.89  0.77  1.0
  Pt  Pt12  1  0.21  0.33  0.21  1.0
  Pt  Pt13  1  0.23  0.23  0.23  1.0
  Pt  Pt14  1  0.24  0.24  0.24  1.0
  Pt  Pt15  1  0.65  0.76  0.65  1.0
  Pt  Pt16  1  0.67  0.67  0.67  1.0
  Pt  Pt17  1  0.84  0.96  0.84  1.0

Ca Ca Ca Ca Ca Ca As As As As As As Pt Pt Pt Pt Pt Pt
Ca Ca Ca Ca Ca Ca As As As As As As Pt Pt Pt Pt Pt Pt 0 13 o o - 0 3 o o - 0 0 + o + 0 0 o + + 0 11 o o o 0 7 o o o 0 1 o o o 1 10 o o o 1 7 o o o 1 11 o o o 2 5 o o o 2 16 o o o 3 13 o o o 4 6 o o o 7 11 o o o 8 9 o o o 10 12 o o o 10 14 o o o 12 17 o o o 12 14 o o o 15 16 o o o 