data_[Zr4Pt2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4179]
_cell_length_b [3.5899]
_cell_length_c [19.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2PtSe6]
_chemical_formula_sum '[Zr4 Pt2 Se12]'
_cell_volume [1260.4276]
_cell_formula_units_Z [2]
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
[
  Zr  Zr0  4  0.1527  0.0000  0.5255  1
  Pt  Pt1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0752  0.5000  0.6066  1
  Se  Se3  4  0.1090  0.5000  0.4238  1
  Se  Se4  4  0.2450  0.5000  0.5853  1
]