data_ZrIn5Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn5Ni2
_chemical_formula_sum   'Zr4 In20 Ni8'
_cell_volume   677.51
_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  Zr28  1  0.54  0.54  0.0  1.0
  Zr  Zr29  1  0.71  0.71  0.0  1.0
  Zr  Zr30  1  0.59  0.67  0.97  1.0
  Zr  Zr31  1  0.67  0.59  0.97  1.0
  In  In0  1  0.0  0.0  0.58  1.0
  In  In1  1  0.13  0.13  0.61  1.0
  In  In2  1  0.13  0.13  0.32  1.0
  In  In3  1  0.0  0.0  0.36  1.0
  In  In4  1  0.82  0.38  0.49  1.0
  In  In5  1  0.44  0.88  0.49  1.0
  In  In6  1  0.75  0.69  0.53  1.0
  In  In7  1  0.5  0.57  0.53  1.0
  In  In8  1  0.57  0.5  0.41  1.0
  In  In9  1  0.69  0.75  0.41  1.0
  In  In10  1  0.38  0.82  0.44  1.0
  In  In11  1  0.88  0.44  0.44  1.0
  In  In12  1  0.44  0.88  0.44  1.0
  In  In13  1  0.82  0.38  0.44  1.0
  In  In14  1  0.5  0.57  0.41  1.0
  In  In15  1  0.75  0.69  0.41  1.0
  In  In16  1  0.69  0.75  0.53  1.0
  In  In17  1  0.57  0.5  0.53  1.0
  In  In18  1  0.88  0.44  0.49  1.0
  In  In19  1  0.38  0.82  0.49  1.0
  Ni  Ni20  1  0.38  0.88  0.97  1.0
  Ni  Ni21  1  0.88  0.38  0.97  1.0
  Ni  Ni22  1  0.25  0.25  0.0  1.0
  Ni  Ni23  1  0.01  0.01  0.0  1.0
  Ni  Ni24  1  0.21  0.05  0.0  1.0
  Ni  Ni25  1  0.05  0.21  0.0  1.0
  Ni  Ni26  1  0.08  0.08  0.97  1.0
  Ni  Ni27  1  0.18  0.18  0.97  1.0

data_ZrIn5Ni2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   11.68
_cell_length_b   11.68
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrIn5Ni2
_chemical_formula_sum   'Zr8 In40 Ni16'
_cell_volume   1355.02
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.13  0.46  0.97  1.0
  Zr  Zr1  2  0.04  0.5  0.0  1.0
  Zr  Zr2  2  0.21  0.5  0.0  1.0
  In  In3  4  0.04  0.47  0.41  1.0
  In  In4  4  0.04  0.47  0.53  1.0
  In  In5  4  0.1  0.28  0.44  1.0
  In  In6  4  0.1  0.28  0.49  1.0
  In  In7  4  0.16  0.28  0.44  1.0
  In  In8  4  0.16  0.28  0.49  1.0
  In  In9  4  0.22  0.47  0.41  1.0
  In  In10  4  0.22  0.47  0.53  1.0
  In  In11  2  0.0  0.0  0.36  1.0
  In  In12  2  0.0  0.0  0.58  1.0
  In  In13  2  0.13  0.0  0.32  1.0
  In  In14  2  0.13  0.0  0.61  1.0
  Ni  Ni15  4  0.13  0.25  0.97  1.0
  Ni  Ni16  4  0.13  0.08  0.0  1.0
  Ni  Ni17  2  0.01  0.0  0.0  1.0
  Ni  Ni18  2  0.08  0.0  0.97  1.0
  Ni  Ni19  2  0.18  0.0  0.97  1.0
  Ni  Ni20  2  0.25  0.0  0.0  1.0

Zr Zr Zr Zr In In In In In In In In In In In In In In In In In In In In Ni Ni Ni Ni Ni Ni Ni Ni
Zr Zr Zr Zr In In In In In In In In In In In In In In In In In In In In Ni Ni Ni Ni Ni Ni Ni Ni 0 3 o o - 0 2 o o - 1 3 o o - 1 2 o o - 2 3 o o o 2 24 o o o 3 25 o o o 4 5 o o o 6 7 o o o 8 17 o o o 9 16 o o o 10 20 o o o 11 21 o o o 12 18 o o o 13 19 o o o 14 23 o o o 15 22 o o o 24 28 o + + 25 29 + o + 26 31 o o - 27 30 o o - 28 31 o o - 28 30 o o - 29 31 o o - 29 30 o o - 30 31 o o o 