data_NbIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   4.64
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   101.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn2Se
_chemical_formula_sum   'Nb1 In2 Se1'
_cell_volume   103.56
_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  0.9  0.32  0.19  1.0
  In  In0  1  0.8  0.32  0.03  1.0
  In  In1  1  0.49  0.0  0.74  1.0
  Se  Se3  1  0.28  0.0  0.19  1.0

data_NbIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.64
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   101.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn2Se
_chemical_formula_sum   'Nb1 In2 Se1'
_cell_volume   103.56
_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  0.9  0.32  0.19  1.0
  In  In1  1  0.49  0.0  0.74  1.0
  In  In2  1  0.8  0.32  0.03  1.0
  Se  Se3  1  0.28  0.0  0.19  1.0

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