data_[Cr3Br1N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6018]
_cell_length_b [7.6780]
_cell_length_c [16.6899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Cr3BrN3]
_chemical_formula_sum '[Cr3 Br1 N3]'
_cell_volume [461.5582]
_cell_formula_units_Z [1]
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  2  0.0000  0.2797  0.5144  1
  Cr  Cr1  1  0.5000  0.5000  0.4875  1
  Br  Br2  1  0.0000  0.0000  0.4417  1
  N  N3  2  0.5000  0.2938  0.5430  1
  N  N4  1  0.0000  0.5000  0.4561  1
]