data_Zr2TiIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.35
_cell_angle_alpha   103.64
_cell_angle_beta   103.64
_cell_angle_gamma   33.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiIn
_chemical_formula_sum   'Zr2 Ti1 In1'
_cell_volume   85.68
_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  0.01  0.0  0.17  1.0
  Zr  Zr3  1  0.49  0.0  0.33  1.0
  Ti  Ti1  1  0.62  0.0  0.82  1.0
  In  In0  1  0.59  0.0  0.64  1.0

data_Zr2TiIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.35
_cell_length_c   5.44
_cell_angle_alpha   103.64
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiIn
_chemical_formula_sum   'Zr2 Ti1 In1'
_cell_volume   85.68
_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  0.0  0.17  0.01  1.0
  Zr  Zr1  1  0.0  0.33  0.49  1.0
  Ti  Ti2  1  0.0  0.82  0.62  1.0
  In  In3  1  0.0  0.64  0.59  1.0

Zr Zr Ti In
Zr Zr Ti In 0 2 - o - 0 1 o o o 1 3 o o o 2 3 o o o 