data_[Re1Ni1Br1N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7069]
_cell_length_b [3.7069]
_cell_length_c [5.3670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ReNiBrN2]
_chemical_formula_sum '[Re1 Ni1 Br1 N2]'
_cell_volume [73.7472]
_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
[
  Re  Re0  1  0.0000  0.0000  0.5000  1
  Ni  Ni1  1  0.0000  0.0000  0.0000  1
  Br  Br2  1  0.5000  0.5000  0.5000  1
  N  N3  2  0.0000  0.5000  0.0000  1
]