data_[Ba8Ta4Mo4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.3906]
_cell_length_b [15.8462]
_cell_length_c [11.5144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TaMoN5]
_chemical_formula_sum '[Ba8 Ta4 Mo4 N20]'
_cell_volume [618.6389]
_cell_formula_units_Z [4]
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  0.0000  0.1173  0.6732  1.0
  Ba  Ba1  4  0.0000  0.1359  0.3196  1.0
  Ta  Ta2  4  0.0000  0.2129  0.0313  1.0
  Mo  Mo3  4  0.0000  0.4410  0.4414  1.0
  N  N4  4  0.0000  0.0386  0.0206  1.0
  N  N5  4  0.0000  0.2940  0.6333  1.0
  N  N6  4  0.0000  0.3263  0.3959  1.0
  N  N7  4  0.0000  0.3280  0.0016  1.0
  N  N8  4  0.0000  0.4968  0.3071  1.0
]