data_[Sb3Se1Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.2006]
_cell_length_b [8.2006]
_cell_length_c [7.0764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sb3SeBr7]
_chemical_formula_sum '[Sb3 Se1 Br7]'
_cell_volume [412.1306]
_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
[
  Sb  Sb0  3  0.1620  0.3240  0.7774  1.0
  Se  Se1  1  0.0000  0.0000  0.5548  1.0
  Br  Br2  3  0.0053  0.5026  0.5524  1.0
  Br  Br3  3  0.3243  0.1621  0.0117  1.0
  Br  Br4  1  0.3333  0.6667  0.0358  1.0
]