data_ZrAlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   136.79
_cell_angle_beta   136.79
_cell_angle_gamma   62.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlIn2
_chemical_formula_sum   'Zr1 Al1 In2'
_cell_volume   83.87
_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  Zr3  1  0.0  0.0  0.83  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.08  0.0  0.42  1.0
  In  In2  1  0.0  0.08  0.42  1.0

data_ZrAlIn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   121.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAlIn2
_chemical_formula_sum   'Zr2 Al2 In4'
_cell_volume   167.75
_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
  Zr  Zr0  2  0.17  0.0  0.17  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  In  In2  4  0.13  0.46  0.67  1.0

Zr Al In In
Zr Al In In 0 1 o o + 2 3 o o o 