data_NbSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   126.96
_cell_angle_beta   126.96
_cell_angle_gamma   78.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSeBr2
_chemical_formula_sum   'Nb1 Se1 Br2'
_cell_volume   82.89
_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  0.97  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.29  0.0  0.98  1.0
  Br  Br1  1  0.0  0.29  0.98  1.0

data_NbSeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   129.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbSeBr2
_chemical_formula_sum   'Nb2 Se2 Br4'
_cell_volume   165.79
_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  0.03  0.0  0.03  1.0
  Se  Se1  2  0.0  0.0  0.0  1.0
  Br  Br2  4  0.16  0.14  0.3  1.0

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