data_[Ni1W2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  W  2.3600  1.3500  0.7667
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9008]
_cell_length_b [2.9008]
_cell_length_c [8.4480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NiW2Br]
_chemical_formula_sum '[Ni1 W2 Br1]'
_cell_volume [71.0877]
_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
[
  Ni  Ni0  1  0.5000  0.5000  0.8122  1
  W  W1  1  0.0000  0.0000  0.9983  1
  W  W2  1  0.5000  0.5000  0.2378  1
  Br  Br3  1  0.0000  0.0000  0.4517  1
]