data_[Ca12Ga8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6987]
_cell_length_b [8.3977]
_cell_length_c [5.6112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(GaN2)2]
_chemical_formula_sum '[Ca12 Ga8 N16]'
_cell_volume [504.0280]
_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
[
  Ca  Ca0  8  0.1162  0.1355  0.0467  1.0
  Ca  Ca1  4  0.0000  0.3991  0.7500  1.0
  Ga  Ga2  8  0.2034  0.3809  0.4046  1.0
  N  N3  8  0.1171  0.1747  0.5168  1.0
  N  N4  8  0.1577  0.4182  0.0668  1.0
]