data_[Hg4As4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4377]
_cell_length_b [9.2763]
_cell_length_c [13.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgAsBr3]
_chemical_formula_sum '[Hg4 As4 Br12]'
_cell_volume [922.0398]
_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
[
  Hg  Hg0  4  0.4449  0.0975  0.7436  1.0
  As  As1  4  0.3311  0.6567  0.0091  1.0
  Br  Br2  4  0.0587  0.7213  0.9724  1.0
  Br  Br3  4  0.2288  0.0472  0.3690  1.0
  Br  Br4  4  0.3391  0.6654  0.3837  1.0
]