data_[Ba2Mn2Hg2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7422]
_cell_length_b [7.6445]
_cell_length_c [10.4197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaMnHgBr4]
_chemical_formula_sum '[Ba2 Mn2 Hg2 Br8]'
_cell_volume [584.2413]
_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
[
  Ba  Ba0  2  0.3049  0.7500  0.5535  1.0
  Mn  Mn1  2  0.1311  0.2500  0.2992  1.0
  Hg  Hg2  2  0.1308  0.2500  0.9611  1.0
  Br  Br3  4  0.3385  0.5047  0.2984  1.0
  Br  Br4  2  0.1435  0.2500  0.5495  1.0
  Br  Br5  2  0.1961  0.7500  0.8273  1.0
]