data_[Ca4Pt4W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pt  2.2800  1.3500  0.8050
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9692]
_cell_length_b [3.1006]
_cell_length_c [7.6631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2863]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaPtW]
_chemical_formula_sum '[Ca4 Pt4 W4]'
_cell_volume [257.2164]
_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  2  0.1638  0.5000  0.2509  1
  Ca  Ca1  2  0.3925  0.5000  0.9247  1
  Pt  Pt2  2  0.1586  0.0000  0.9247  1
  Pt  Pt3  2  0.2855  0.0000  0.5934  1
  W  W4  2  0.0803  0.5000  0.6357  1
  W  W5  2  0.4445  0.5000  0.4396  1
]