data_[Te16As4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3744]
_cell_length_b [9.5556]
_cell_length_c [8.3108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te4AsBr]
_chemical_formula_sum '[Te16 As4 Br4]'
_cell_volume [918.8903]
_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  8  0.1198  0.2806  0.5694  1.0
  Te  Te1  4  0.0000  0.2792  0.0000  1.0
  Te  Te2  4  0.0924  0.5000  0.2534  1.0
  As  As3  4  0.1350  0.5000  0.7830  1.0
  Br  Br4  4  0.1397  0.0000  0.2594  1.0
]