data_ZrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   145.35
_cell_angle_beta   130.52
_cell_angle_gamma   61.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn
_chemical_formula_sum   'Zr2 In2'
_cell_volume   90.9
_cell_formula_units_Z   2
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  0.25  0.84  1.0
  Zr  Zr3  1  0.78  0.25  0.28  1.0
  In  In0  1  0.78  0.75  0.79  1.0
  In  In1  1  0.0  0.75  0.33  1.0

data_ZrIn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.55
_cell_length_b   5.0
_cell_length_c   5.97
_cell_angle_alpha   114.74
_cell_angle_beta   107.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrIn
_chemical_formula_sum   'Zr2 In2'
_cell_volume   90.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.17  0.78  0.67  1.0
  In  In1  2  0.34  0.22  0.34  1.0

Zr Zr In In