data_[Ba1Cu1Hg1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1022]
_cell_length_b [6.7640]
_cell_length_c [7.0446]
_cell_angle_alpha [91.9618]
_cell_angle_beta [109.5362]
_cell_angle_gamma [99.0666]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaCuHgCl6]
_chemical_formula_sum '[Ba1 Cu1 Hg1 Cl6]'
_cell_volume [269.4222]
_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  0.0569  0.0225  0.9882  1.0
  Cu  Cu1  1  0.3290  0.5091  0.6752  1.0
  Hg  Hg2  1  0.6822  0.5003  0.2951  1.0
  Cl  Cl3  1  0.0186  0.7691  0.3502  1.0
  Cl  Cl4  1  0.3253  0.6571  0.9721  1.0
  Cl  Cl5  1  0.3561  0.3096  0.4031  1.0
  Cl  Cl6  1  0.6068  0.2020  0.0174  1.0
  Cl  Cl7  1  0.6363  0.7372  0.6664  1.0
  Cl  Cl8  1  0.9889  0.2932  0.6324  1.0
]