data_[Ca1Pt3Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8435]
_cell_length_b [8.4648]
_cell_length_c [18.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaPt3Se4]
_chemical_formula_sum '[Ca1 Pt3 Se4]'
_cell_volume [614.3717]
_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  0.0000  0.5000  0.5283  1
  Pt  Pt1  2  0.5000  0.2686  0.4649  1
  Pt  Pt2  1  0.5000  0.0000  0.5442  1
  Se  Se3  2  0.5000  0.2578  0.5957  1
  Se  Se4  1  0.5000  0.0000  0.4161  1
  Se  Se5  1  0.5000  0.5000  0.3901  1
]