data_Zr2NbIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   5.03
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbIn
_chemical_formula_sum   'Zr2 Nb1 In1'
_cell_volume   91.17
_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
  Zr  Zr2  1  0.79  0.0  0.53  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.79  0.52  0.0  1.0
  In  In0  1  0.0  0.52  0.53  1.0

data_Zr2NbIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.03
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbIn
_chemical_formula_sum   'Zr2 Nb1 In1'
_cell_volume   91.17
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.79  0.0  0.53  1.0
  Nb  Nb2  1  0.79  0.52  0.0  1.0
  In  In3  1  0.0  0.52  0.53  1.0

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