data_[Hg8P2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.4110]
_cell_length_b [7.5082]
_cell_length_c [7.6778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hg4PBr3]
_chemical_formula_sum '[Hg8 P2 Br6]'
_cell_volume [657.7979]
_cell_formula_units_Z [2]
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  0.1563  0.7125  0.7734  1.0
  Hg  Hg1  2  0.0000  0.1144  0.8145  1.0
  Hg  Hg2  2  0.0000  0.8609  0.3901  1.0
  P  P3  2  0.0000  0.8269  0.9597  1.0
  Br  Br4  4  0.1701  0.3653  0.0847  1.0
  Br  Br5  2  0.0000  0.3742  0.6042  1.0
]