data_Zr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2In
_chemical_formula_sum   'Zr8 In4'
_cell_volume   319.14
_cell_formula_units_Z   4
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  Zr4  1  0.92  0.34  0.91  1.0
  Zr  Zr5  1  0.91  0.5  0.92  1.0
  Zr  Zr6  1  0.34  0.91  0.92  1.0
  Zr  Zr7  1  0.5  0.92  0.91  1.0
  Zr  Zr8  1  0.91  0.92  0.34  1.0
  Zr  Zr9  1  0.92  0.91  0.5  1.0
  Zr  Zr10  1  0.5  0.5  0.5  1.0
  Zr  Zr11  1  0.34  0.34  0.34  1.0
  In  In0  1  0.42  0.0  0.42  1.0
  In  In1  1  0.0  0.42  0.42  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.42  0.42  0.0  1.0

data_Zr2In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2In
_chemical_formula_sum   'Zr24 In12'
_cell_volume   957.41
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.05  0.53  0.44  1.0
  Zr  Zr1  9  0.19  0.39  0.72  1.0
  Zr  Zr2  3  0.0  0.0  0.34  1.0
  Zr  Zr3  3  0.0  0.0  0.5  1.0
  In  In4  9  0.06  0.53  0.94  1.0
  In  In5  3  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Zr Zr In In In In