data_ZrNi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   164.06
_cell_angle_beta   157.38
_cell_angle_gamma   27.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi6
_chemical_formula_sum   'Zr1 Ni6'
_cell_volume   81.65
_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  Zr6  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.64  1.0
  Ni  Ni1  1  0.0  0.0  0.27  1.0
  Ni  Ni2  1  0.0  0.0  0.09  1.0
  Ni  Ni3  1  0.0  0.0  0.73  1.0
  Ni  Ni4  1  0.0  0.0  0.55  1.0
  Ni  Ni5  1  0.0  0.0  0.18  1.0

data_ZrNi6
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   3.6
_cell_length_c   9.18
_cell_angle_alpha   101.31
_cell_angle_beta   97.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi6
_chemical_formula_sum   'Zr1 Ni6'
_cell_volume   81.65
_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
  Ni  Ni1  1  0.0  0.09  0.09  1.0
  Ni  Ni2  1  0.0  0.18  0.18  1.0
  Ni  Ni3  1  0.0  0.27  0.27  1.0
  Ni  Ni4  1  0.0  0.55  0.55  1.0
  Ni  Ni5  1  0.0  0.64  0.64  1.0
  Ni  Ni6  1  0.0  0.73  0.73  1.0

Zr Ni Ni Ni Ni Ni Ni
Zr Ni Ni Ni Ni Ni Ni 0 3 o o o 1 5 o o o 1 4 o o o 2 6 o o o 3 6 o o o 