data_[Ta2Hg2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3920]
_cell_length_b [12.1339]
_cell_length_c [7.2585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaHgBr6]
_chemical_formula_sum '[Ta2 Hg2 Br12]'
_cell_volume [603.6026]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.0000  1
  Hg  Hg1  2  0.0000  0.5000  0.5000  1
  Br  Br2  8  0.2190  0.1489  0.2245  1
  Br  Br3  4  0.2064  0.0000  0.7936  1
]