data_[Sb4Te4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8218]
_cell_length_b [4.2366]
_cell_length_c [7.3867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SbTeBr]
_chemical_formula_sum '[Sb4 Te4 Br4]'
_cell_volume [447.0230]
_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
[
  Sb  Sb0  4  0.2467  0.0000  0.2600  1
  Te  Te1  4  0.1249  0.5000  0.3039  1
  Br  Br2  4  0.1258  0.0000  0.8016  1
]