data_NbCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   139.25
_cell_angle_beta   139.25
_cell_angle_gamma   58.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Br
_chemical_formula_sum   'Nb1 Cr2 Br1'
_cell_volume   63.72
_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
  Nb  Nb3  1  0.85  0.0  0.32  1.0
  Cr  Cr1  1  0.0  0.85  0.32  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.64  1.0

data_NbCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   5.33
_cell_angle_alpha   110.37
_cell_angle_beta   110.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Br
_chemical_formula_sum   'Nb1 Cr2 Br1'
_cell_volume   63.72
_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
  Nb  Nb0  1  0.32  0.46  0.46  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.46  0.32  0.46  1.0
  Br  Br3  1  0.64  0.64  0.64  1.0

Nb Cr Cr Br