data_NbCrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.39
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   100.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrBr2
_chemical_formula_sum   'Nb1 Cr1 Br2'
_cell_volume   92.42
_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  0.65  0.69  0.56  1.0
  Cr  Cr2  1  0.85  0.0  0.81  1.0
  Br  Br0  1  0.58  0.0  0.63  1.0
  Br  Br1  1  0.57  0.69  0.62  1.0

data_NbCrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.85
_cell_length_c   7.2
_cell_angle_alpha   100.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrBr2
_chemical_formula_sum   'Nb1 Cr1 Br2'
_cell_volume   92.42
_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  0.31  0.35  0.44  1.0
  Cr  Cr1  1  0.0  0.15  0.19  1.0
  Br  Br2  1  0.0  0.42  0.37  1.0
  Br  Br3  1  0.31  0.43  0.38  1.0

Nb Cr Br Br
Nb Cr Br Br 0 3 o o o 0 2 o + o 1 2 o o o 2 3 o - o 