data_[Ba24As10N4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1801]
_cell_length_b [8.3645]
_cell_length_c [10.4321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba12As5N2]
_chemical_formula_sum '[Ba24 As10 N4]'
_cell_volume [1521.8588]
_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  0.1495  0.2503  0.5718  1.0
  Ba  Ba1  8  0.1645  0.2583  0.0857  1.0
  Ba  Ba2  4  0.0011  0.5000  0.1849  1.0
  Ba  Ba3  4  0.0059  0.0000  0.8244  1.0
  As  As4  4  0.1847  0.5000  0.8380  1.0
  As  As5  4  0.1933  0.5000  0.3501  1.0
  As  As6  2  0.0000  0.0000  0.5000  1.0
  N  N7  4  0.0000  0.2478  0.0000  1.0
]