data_[Ba1Sr2Hg1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0053]
_cell_length_b [9.3117]
_cell_length_c [7.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaSr2HgBr8]
_chemical_formula_sum '[Ba1 Sr2 Hg1 Br8]'
_cell_volume [469.1992]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.0000  1.0
  Sr  Sr1  2  0.5000  0.2375  0.5000  1.0
  Hg  Hg2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2376  0.2212  0.1482  1.0
  Br  Br4  2  0.2489  0.0000  0.6605  1.0
  Br  Br5  2  0.2721  0.5000  0.6403  1.0
]