data_[Ba12As4S2N2]
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
  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 [7.5512]
_cell_length_b [8.4711]
_cell_length_c [13.4506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6As2SN]
_chemical_formula_sum '[Ba12 As4 S2 N2]'
_cell_volume [714.7153]
_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  0.1071  0.2075  0.9382  1.0
  Ba  Ba1  4  0.2351  0.6756  0.9360  1.0
  Ba  Ba2  4  0.3582  0.0438  0.7337  1.0
  As  As3  4  0.2052  0.0945  0.2471  1.0
  S  S4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]