data_[Ba12As4N2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  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 [7.9109]
_cell_length_b [13.7264]
_cell_length_c [8.1641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As2NCl3]
_chemical_formula_sum '[Ba12 As4 N2 Cl6]'
_cell_volume [838.3564]
_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  0.2227  0.1505  0.2149  1
  Ba  Ba1  4  0.2279  0.0000  0.7921  1
  As  As2  4  0.0000  0.3324  0.0000  1
  N  N3  2  0.0000  0.0000  0.0000  1
  Cl  Cl4  4  0.0000  0.1633  0.5000  1
  Cl  Cl5  2  0.0000  0.5000  0.5000  1
]