data_[Mn4Hg2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Imm2]
_cell_length_a [3.2176]
_cell_length_b [4.4740]
_cell_length_c [12.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Mn2HgBr]
_chemical_formula_sum '[Mn4 Hg2 Br2]'
_cell_volume [176.3241]
_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
[
  Mn  Mn0  2  0.0000  0.0000  0.9242  1
  Mn  Mn1  2  0.0000  0.5000  0.2386  1
  Hg  Hg2  2  0.0000  0.5000  0.7844  1
  Br  Br3  2  0.0000  0.0000  0.5528  1
]