data_[Ba12P4S2N2]
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
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4728]
_cell_length_b [8.3700]
_cell_length_c [13.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6P2SN]
_chemical_formula_sum '[Ba12 P4 S2 N2]'
_cell_volume [692.7541]
_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  0.1011  0.7051  0.4335  1.0
  Ba  Ba1  4  0.2281  0.1743  0.4294  1.0
  Ba  Ba2  4  0.3693  0.5483  0.2340  1.0
  P  P3  4  0.2007  0.5972  0.7454  1.0
  S  S4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]