data_NbAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs2Br
_chemical_formula_sum   'Nb1 As2 Br1'
_cell_volume   86.94
_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  0.67  0.67  0.21  1.0
  As  As0  1  0.0  0.0  0.56  1.0
  As  As1  1  0.67  0.67  0.17  1.0
  Br  Br2  1  0.0  0.0  0.43  1.0

data_NbAs2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAs2Br
_chemical_formula_sum   'Nb2 As4 Br2'
_cell_volume   173.87
_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  0.17  0.5  0.21  1.0
  As  As1  2  0.0  0.0  0.56  1.0
  As  As2  2  0.17  0.5  0.17  1.0
  Br  Br3  2  0.0  0.0  0.43  1.0

Nb As As Br
Nb As As Br 0 2 o o o 1 3 o o o 