data_NbInCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   7.66
_cell_angle_alpha   156.76
_cell_angle_beta   144.9
_cell_angle_gamma   42.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInCl2
_chemical_formula_sum   'Nb1 In1 Cl2'
_cell_volume   101.83
_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  0.32  1.0
  In  In2  1  0.54  0.0  0.95  1.0
  Cl  Cl0  1  0.54  0.0  0.36  1.0
  Cl  Cl1  1  0.0  0.0  0.79  1.0

data_NbInCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.62
_cell_length_c   7.66
_cell_angle_alpha   107.55
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInCl2
_chemical_formula_sum   'Nb1 In1 Cl2'
_cell_volume   101.83
_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  0.68  0.68  0.68  1.0
  In  In1  1  0.59  0.05  0.59  1.0
  Cl  Cl2  1  0.19  0.64  0.19  1.0
  Cl  Cl3  1  0.21  0.21  0.21  1.0

Nb In Cl Cl
Nb In Cl Cl 0 1 - o - 2 3 + o o 