data_[Te4Pt4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [7.8230]
_cell_length_b [7.8230]
_cell_length_c [5.7154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [TePtBr]
_chemical_formula_sum '[Te4 Pt4 Br4]'
_cell_volume [349.7803]
_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
[
  Te  Te0  4  0.2788  0.5000  0.5000  1.0
  Pt  Pt1  4  0.2485  0.5000  0.0000  1.0
  Br  Br2  4  0.0000  0.2749  0.0000  1.0
]