data_[Hg3Sb1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.6572]
_cell_length_b [8.1998]
_cell_length_c [21.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Hg3SbBr8]
_chemical_formula_sum '[Hg3 Sb1 Br8]'
_cell_volume [1352.8558]
_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
[
  Hg  Hg0  2  0.4956  0.2274  0.4463  1
  Hg  Hg1  1  0.9923  0.0000  0.4016  1
  Sb  Sb2  1  0.0139  0.5000  0.5905  1
  Br  Br3  2  0.1684  0.2982  0.4205  1
  Br  Br4  2  0.1810  0.2648  0.6387  1
  Br  Br5  1  0.5668  0.0000  0.5333  1
  Br  Br6  1  0.6163  0.0000  0.3565  1
  Br  Br7  1  0.6943  0.5000  0.4468  1
  Br  Br8  1  0.7476  0.5000  0.6603  1
]