data_Zr2InSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   137.23
_cell_angle_beta   137.23
_cell_angle_gamma   62.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InSn
_chemical_formula_sum   'Zr2 In1 Sn1'
_cell_volume   91.81
_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  0.0  0.0  1.0
  Zr  Zr3  1  0.14  0.0  0.51  1.0
  In  In0  1  0.0  0.0  0.02  1.0
  Sn  Sn1  1  0.0  0.14  0.51  1.0

data_Zr2InSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.86
_cell_angle_alpha   111.39
_cell_angle_beta   111.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InSn
_chemical_formula_sum   'Zr2 In1 Sn1'
_cell_volume   91.81
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.49  0.0  0.63  1.0
  In  In2  1  0.98  0.0  0.98  1.0
  Sn  Sn3  1  0.63  0.14  0.63  1.0

Zr Zr In Sn
Zr Zr In Sn 0 2 o o o 1 3 o o o 