data_[Ca6Mo2N8]
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 [Pmn2_1]
_cell_length_a [7.6772]
_cell_length_b [6.6411]
_cell_length_c [5.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ca3MoN4]
_chemical_formula_sum '[Ca6 Mo2 N8]'
_cell_volume [267.2303]
_cell_formula_units_Z [2]
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  4  0.2442  0.6724  0.0433  1.0
  Ca  Ca1  2  0.0000  0.8497  0.5434  1.0
  Mo  Mo2  2  0.0000  0.1759  0.0006  1.0
  N  N3  4  0.2123  0.3127  0.0800  1.0
  N  N4  2  0.0000  0.1797  0.6488  1.0
  N  N5  2  0.0000  0.8949  0.0757  1.0
]