data_[Ca8Cr4Mo4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.1588]
_cell_length_b [14.1443]
_cell_length_c [10.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2CrMoN5]
_chemical_formula_sum '[Ca8 Cr4 Mo4 N20]'
_cell_volume [458.4972]
_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  4  0.0000  0.1123  0.6780  1.0
  Ca  Ca1  4  0.0000  0.1344  0.3199  1.0
  Cr  Cr2  4  0.0000  0.4459  0.4335  1.0
  Mo  Mo3  4  0.0000  0.2146  0.0324  1.0
  N  N4  4  0.0000  0.0390  0.0185  1.0
  N  N5  4  0.0000  0.2949  0.6564  1.0
  N  N6  4  0.0000  0.3221  0.3905  1.0
  N  N7  4  0.0000  0.3405  0.0051  1.0
  N  N8  4  0.0000  0.4992  0.7897  1.0
]