data_[Ba4Ca12N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1936]
_cell_length_b [4.0086]
_cell_length_c [13.5757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCa3N2]
_chemical_formula_sum '[Ba4 Ca12 N8]'
_cell_volume [690.8981]
_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  0.1808  0.0000  0.1192  1
  Ca  Ca1  4  0.0651  0.0000  0.7221  1
  Ca  Ca2  4  0.1252  0.5000  0.5793  1
  Ca  Ca3  4  0.1436  0.5000  0.3338  1
  N  N4  4  0.0095  0.5000  0.3723  1
  N  N5  4  0.2313  0.0000  0.7243  1
]