data_[Ba2Mn2Hg2I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0576]
_cell_length_b [8.2826]
_cell_length_c [11.2697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaMnHgI4]
_chemical_formula_sum '[Ba2 Mn2 Hg2 I8]'
_cell_volume [703.7308]
_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  0.3157  0.7500  0.5529  1.0
  Mn  Mn1  2  0.1218  0.2500  0.3229  1.0
  Hg  Hg2  2  0.1765  0.2500  0.9450  1.0
  I  I3  4  0.3168  0.5048  0.2929  1.0
  I  I4  2  0.1509  0.2500  0.5713  1.0
  I  I5  2  0.2164  0.7500  0.8266  1.0
]