data_Zr7Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Ni
_chemical_formula_sum   'Zr7 Ni1'
_cell_volume   172.97
_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  0.76  0.0  0.48  1.0
  Zr  Zr2  1  0.51  0.0  0.0  1.0
  Zr  Zr3  1  0.27  0.0  0.48  1.0
  Zr  Zr4  1  0.76  0.52  0.0  1.0
  Zr  Zr5  1  0.51  0.52  0.48  1.0
  Zr  Zr6  1  0.76  0.48  0.0  1.0
  Zr  Zr7  1  0.51  0.48  0.48  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Zr7Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   109.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Ni
_chemical_formula_sum   'Zr7 Ni1'
_cell_volume   172.97
_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  0.51  0.0  1.0
  Zr  Zr1  1  0.0  0.75  0.48  1.0
  Zr  Zr2  1  0.0  0.75  0.52  1.0
  Zr  Zr3  1  0.48  0.26  0.0  1.0
  Zr  Zr4  1  0.48  0.51  0.48  1.0
  Zr  Zr5  1  0.48  0.51  0.52  1.0
  Zr  Zr6  1  0.48  0.75  0.0  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Zr Ni
Zr Zr Zr Zr Zr Zr Zr Ni 0 6 o - o 0 4 o - o 0 1 o o o 0 1 o o + 0 2 o o o 0 2 + o o 0 7 + o o 0 7 + o + 1 2 o o - 1 2 o o o 1 7 o o o 1 7 + o o 1 3 o o o 1 5 o o o 2 7 o o o 2 7 o o + 2 6 o o o 2 4 o o o 3 5 o o o 3 7 + + o 4 6 o o o 5 7 + + o 