data_[Ba12Hg4N2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9426]
_cell_length_b [8.5041]
_cell_length_c [14.0534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Hg2NCl]
_chemical_formula_sum '[Ba12 Hg4 N2 Cl2]'
_cell_volume [782.7503]
_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  4  0.1281  0.5265  0.2297  1.0
  Ba  Ba1  4  0.2215  0.2190  0.0512  1.0
  Ba  Ba2  4  0.3406  0.6776  0.0517  1.0
  Hg  Hg3  4  0.2802  0.5800  0.7463  1.0
  N  N4  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl5  2  0.5000  0.0000  0.0000  1.0
]