data_[Ba12P4N2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8049]
_cell_length_b [13.5350]
_cell_length_c [8.1320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P2NCl3]
_chemical_formula_sum '[Ba12 P4 N2 Cl6]'
_cell_volume [813.2745]
_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  8  0.2245  0.1534  0.2117  1
  Ba  Ba1  4  0.2342  0.0000  0.7936  1
  P  P2  4  0.0000  0.3328  0.0000  1
  N  N3  2  0.0000  0.0000  0.0000  1
  Cl  Cl4  4  0.0000  0.1658  0.5000  1
  Cl  Cl5  2  0.0000  0.5000  0.5000  1
]