data_NbIn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   3.16
_cell_angle_alpha   98.65
_cell_angle_beta   98.65
_cell_angle_gamma   120.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn2As
_chemical_formula_sum   'Nb1 In2 As1'
_cell_volume   83.84
_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  0.81  0.0  0.0  1.0
  In  In1  1  0.93  0.47  0.51  1.0
  In  In2  1  0.93  0.53  0.51  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_NbIn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.56
_cell_length_c   5.69
_cell_angle_alpha   114.57
_cell_angle_beta   98.65
_cell_angle_gamma   105.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn2As
_chemical_formula_sum   'Nb1 In2 As1'
_cell_volume   83.84
_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  0.81  1.0
  In  In1  1  0.04  0.53  0.46  1.0
  In  In2  1  0.98  0.47  0.4  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Nb In In As
Nb In In As 0 3 + o o 1 2 o o o 