data_NbVBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.28
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   99.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVBr2
_chemical_formula_sum   'Nb1 V1 Br2'
_cell_volume   90.91
_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  Nb2  1  0.5  0.64  0.34  1.0
  V  V3  1  0.41  0.0  0.19  1.0
  Br  Br0  1  0.0  0.64  0.64  1.0
  Br  Br1  1  0.52  0.0  0.41  1.0

data_NbVBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.59
_cell_length_c   7.82
_cell_angle_alpha   99.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVBr2
_chemical_formula_sum   'Nb1 V1 Br2'
_cell_volume   90.91
_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  0.36  0.5  0.66  1.0
  V  V1  1  0.0  0.59  0.81  1.0
  Br  Br2  1  0.0  0.48  0.59  1.0
  Br  Br3  1  0.36  1.0  0.36  1.0

Nb V Br Br