data_[Ca4Mo4N12]
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 [Cm]
_cell_length_a [17.7516]
_cell_length_b [3.4228]
_cell_length_c [5.2377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMoN3]
_chemical_formula_sum '[Ca4 Mo4 N12]'
_cell_volume [306.0827]
_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  2  0.2854  0.5000  0.2750  1.0
  Ca  Ca1  2  0.4909  0.5000  0.3767  1.0
  Mo  Mo2  2  0.0983  0.5000  0.9891  1.0
  Mo  Mo3  2  0.3807  0.0000  0.8195  1.0
  N  N4  2  0.0696  0.5000  0.6479  1.0
  N  N5  2  0.1065  0.0000  0.2010  1.0
  N  N6  2  0.1789  0.0000  0.1535  1.0
  N  N7  2  0.3330  0.5000  0.8786  1.0
  N  N8  2  0.3820  0.0000  0.4732  1.0
  N  N9  2  0.4816  0.0000  0.0208  1.0
]