data_[Ba12Ga4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5152]
_cell_length_b [12.9729]
_cell_length_c [7.8477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3GaN]
_chemical_formula_sum '[Ba12 Ga4 N4]'
_cell_volume [725.9442]
_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  8  0.1465  0.2975  0.7756  1
  Ba  Ba1  4  0.0624  0.0000  0.7953  1
  Ga  Ga2  4  0.1444  0.5000  0.4494  1
  N  N3  4  0.0000  0.1691  0.0000  1
]