data_[Cr2Hg2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  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 [7.8939]
_cell_length_b [8.0509]
_cell_length_c [4.1681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrHgBr2]
_chemical_formula_sum '[Cr2 Hg2 Br4]'
_cell_volume [232.2981]
_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
[
  Cr  Cr0  2  0.0000  0.5000  0.5000  1
  Hg  Hg1  2  0.0000  0.0000  0.5000  1
  Br  Br2  4  0.2500  0.2500  0.0000  1
]