data_Zr2ZnIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   147.39
_cell_angle_beta   128.61
_cell_angle_gamma   62.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnIn
_chemical_formula_sum   'Zr2 Zn1 In1'
_cell_volume   82.99
_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  0.0  0.53  0.14  1.0
  Zr  Zr3  1  0.0  0.0  0.52  1.0
  Zn  Zn1  1  0.0  0.0  0.55  1.0
  In  In0  1  0.0  0.53  0.79  1.0

data_Zr2ZnIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.06
_cell_length_c   5.84
_cell_angle_alpha   115.7
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnIn
_chemical_formula_sum   'Zr2 Zn1 In1'
_cell_volume   82.99
_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  0.48  0.48  0.48  1.0
  Zr  Zr1  1  0.86  0.39  0.39  1.0
  Zn  Zn2  1  0.45  0.45  0.45  1.0
  In  In3  1  0.21  0.74  0.74  1.0

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