data_Zr2ZnIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.17
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnIn
_chemical_formula_sum   'Zr2 Zn1 In1'
_cell_volume   82.05
_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  0.58  0.08  0.49  1.0
  Zr  Zr3  1  0.58  0.08  0.75  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.12  1.0

data_Zr2ZnIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.17
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnIn
_chemical_formula_sum   'Zr2 Zn1 In1'
_cell_volume   82.05
_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  0.58  0.08  0.49  1.0
  Zr  Zr1  1  0.58  0.08  0.75  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.12  1.0

Zr Zr Zn In
Zr Zr Zn In 0 1 o o o 2 3 o o o 