data_ZrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.97
_cell_angle_alpha   105.39
_cell_angle_beta   105.39
_cell_angle_gamma   31.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn
_chemical_formula_sum   'Zr3 In3'
_cell_volume   138.1
_cell_formula_units_Z   3
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  0.2  0.0  0.19  1.0
  Zr  Zr4  1  0.37  0.0  0.93  1.0
  Zr  Zr5  1  0.86  0.0  0.12  1.0
  In  In0  1  0.41  0.0  0.41  1.0
  In  In1  1  0.87  0.0  0.63  1.0
  In  In2  1  0.01  0.0  0.71  1.0

data_ZrIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   6.28
_cell_length_c   6.97
_cell_angle_alpha   105.39
_cell_angle_beta   90.0
_cell_angle_gamma   105.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn
_chemical_formula_sum   'Zr3 In3'
_cell_volume   138.1
_cell_formula_units_Z   3
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  0.14  0.88  1.0
  Zr  Zr1  1  0.0  0.63  0.07  1.0
  Zr  Zr2  1  0.0  0.8  0.81  1.0
  In  In3  1  0.0  0.13  0.37  1.0
  In  In4  1  0.0  0.59  0.59  1.0
  In  In5  1  0.0  0.99  0.29  1.0

Zr Zr Zr In In In
Zr Zr Zr In In In 0 2 - o o 0 3 o o o 0 1 o o - 1 5 o o o 4 5 + o o 