data_[Ba1Mn2Hg1Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.3315]
_cell_length_b [7.9887]
_cell_length_c [6.5580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaMn2HgCl8]
_chemical_formula_sum '[Ba1 Mn2 Hg1 Cl8]'
_cell_volume [331.5684]
_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
  Mn  Mn1  2  0.5000  0.2376  0.5000  1.0
  Hg  Hg2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.2647  0.2225  0.1799  1.0
  Cl  Cl4  2  0.2805  0.0000  0.6485  1.0
  Cl  Cl5  2  0.2950  0.5000  0.6327  1.0
]