data_Zr3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   99.73
_cell_angle_beta   99.73
_cell_angle_gamma   33.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3In
_chemical_formula_sum   'Zr3 In1'
_cell_volume   97.15
_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  Zr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.83  0.0  0.39  1.0
  Zr  Zr3  1  0.95  0.0  0.16  1.0
  In  In0  1  0.89  0.0  0.77  1.0

data_Zr3In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   99.73
_cell_angle_beta   90.0
_cell_angle_gamma   106.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3In
_chemical_formula_sum   'Zr3 In1'
_cell_volume   97.15
_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  0.0  0.05  0.84  1.0
  Zr  Zr2  1  0.0  0.17  0.61  1.0
  In  In3  1  0.0  0.11  0.23  1.0

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