data_NbInBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.62
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   96.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInBr2
_chemical_formula_sum   'Nb1 In1 Br2'
_cell_volume   94.01
_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  0.0  0.0  0.0  1.0
  In  In2  1  0.34  0.0  0.03  1.0
  Br  Br0  1  0.76  0.31  0.37  1.0
  Br  Br1  1  0.93  0.31  0.69  1.0

data_NbInBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.62
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   96.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInBr2
_chemical_formula_sum   'Nb1 In1 Br2'
_cell_volume   94.01
_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  0.0  0.0  0.0  1.0
  In  In1  1  0.34  0.0  0.03  1.0
  Br  Br2  1  0.76  0.31  0.37  1.0
  Br  Br3  1  0.93  0.31  0.69  1.0

Nb In Br Br
Nb In Br Br 0 1 o o o 0 3 - o - 2 3 o o o 