data_CaPt2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   152.95
_cell_angle_beta   134.35
_cell_angle_gamma   53.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2W
_chemical_formula_sum   'Ca1 Pt2 W1'
_cell_volume   73.66
_cell_formula_units_Z   1
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  0.0  0.0  0.14  1.0
  Pt  Pt1  1  0.43  0.0  0.27  1.0
  Pt  Pt2  1  0.0  0.0  0.83  1.0
  W  W3  1  0.43  0.0  0.09  1.0

data_CaPt2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.74
_cell_length_c   6.11
_cell_angle_alpha   112.83
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2W
_chemical_formula_sum   'Ca1 Pt2 W1'
_cell_volume   73.66
_cell_formula_units_Z   1
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  0.86  0.86  0.86  1.0
  Pt  Pt1  1  0.16  0.73  0.16  1.0
  Pt  Pt2  1  0.17  0.17  0.17  1.0
  W  W3  1  0.34  0.91  0.34  1.0

Ca Pt Pt W
Ca Pt Pt W 0 1 o o o 0 2 o o - 1 3 o o o 1 2 o o - 2 3 o o + 