data_[Cr12P4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.9883]
_cell_length_b [11.2344]
_cell_length_c [3.8132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Cr3PN]
_chemical_formula_sum '[Cr12 P4 N4]'
_cell_volume [213.6934]
_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
[
  Cr  Cr0  4  0.0000  0.1174  0.0000  1
  Cr  Cr1  4  0.2290  0.5000  0.5000  1
  Cr  Cr2  4  0.2500  0.2500  0.5000  1
  P  P3  4  0.0000  0.3621  0.0000  1
  N  N4  4  0.0000  0.1200  0.5000  1
]