data_[Ca12Mo8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.7720]
_cell_length_b [10.2856]
_cell_length_c [9.2757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ca3(MoN2)2]
_chemical_formula_sum '[Ca12 Mo8 N16]'
_cell_volume [550.6833]
_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  0.1201  0.1570  0.5791  1
  Ca  Ca1  4  0.2500  0.0000  0.8975  1
  Mo  Mo2  4  0.1267  0.2500  0.2500  1
  Mo  Mo3  4  0.2500  0.0000  0.2344  1
  N  N4  8  0.0066  0.5815  0.8429  1
  N  N5  8  0.1459  0.6541  0.3830  1
]