data_NbInAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInAs2
_chemical_formula_sum   'Nb1 In1 As2'
_cell_volume   87.07
_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  0.48  1.0
  In  In2  1  0.76  0.0  0.97  1.0
  As  As0  1  0.76  0.0  0.0  1.0
  As  As1  1  0.0  0.0  0.45  1.0

data_NbInAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInAs2
_chemical_formula_sum   'Nb1 In1 As2'
_cell_volume   87.07
_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  0.48  1.0
  In  In1  1  0.76  0.0  0.97  1.0
  As  As2  1  0.0  0.0  0.45  1.0
  As  As3  1  0.76  0.0  0.0  1.0

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