data_NbZnIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69
_cell_length_b   9.69
_cell_length_c   9.69
_cell_angle_alpha   18.69
_cell_angle_beta   18.69
_cell_angle_gamma   18.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnIn2
_chemical_formula_sum   'Nb1 Zn1 In2'
_cell_volume   81.6
_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  0.0  0.0  0.28  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.17  1.0
  In  In1  1  0.0  0.0  0.38  1.0

data_NbZnIn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.15
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   100.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbZnIn2
_chemical_formula_sum   'Nb2 Zn2 In4'
_cell_volume   163.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.72  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  In  In2  2  0.0  0.0  0.62  1.0
  In  In3  2  0.0  0.0  0.83  1.0

Nb Zn In In
Nb Zn In In 0 2 o o o 0 3 o o o 1 2 o o o 