data_[Ba6In2Cu1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1915]
_cell_length_b [8.2137]
_cell_length_c [8.2742]
_cell_angle_alpha [118.3123]
_cell_angle_beta [91.3580]
_cell_angle_gamma [119.7152]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba6In2CuN]
_chemical_formula_sum '[Ba6 In2 Cu1 N1]'
_cell_volume [400.5415]
_cell_formula_units_Z [1]
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  2  0.1928  0.4636  0.1849  1.0
  Ba  Ba1  2  0.2237  0.0787  0.3146  1.0
  Ba  Ba2  2  0.2829  0.0043  0.8192  1.0
  In  In3  2  0.2552  0.5061  0.7627  1.0
  Cu  Cu4  1  0.5000  0.0000  0.5000  1.0
  N  N5  1  0.0000  0.0000  0.0000  1.0
]