data_NbAsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   151.96
_cell_angle_beta   151.96
_cell_angle_gamma   40.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAsBr
_chemical_formula_sum   'Nb1 As1 Br1'
_cell_volume   65.17
_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  0.0  0.0  0.23  1.0
  As  As0  1  0.0  0.0  0.53  1.0
  Br  Br1  1  0.0  0.0  0.75  1.0

data_NbAsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   110.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAsBr
_chemical_formula_sum   'Nb2 As2 Br2'
_cell_volume   130.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.23  0.0  0.23  1.0
  As  As1  2  0.03  0.5  0.53  1.0
  Br  Br2  2  0.25  0.5  0.75  1.0

Nb As Br
Nb As Br 0 1 o o o 1 2 o o o 