data_[Ba4Sr4Ta4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2022]
_cell_length_b [12.1318]
_cell_length_c [5.8341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSrTaN3]
_chemical_formula_sum '[Ba4 Sr4 Ta4 N12]'
_cell_volume [431.5454]
_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  0.2455  0.7500  1.0
  Sr  Sr1  4  0.0000  0.4224  0.2500  1.0
  Ta  Ta2  4  0.0000  0.0512  0.2500  1.0
  N  N3  8  0.2101  0.0364  0.9929  1.0
  N  N4  4  0.0000  0.2121  0.2500  1.0
]