data_ZrNi7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   5.06
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi7
_chemical_formula_sum   'Zr1 Ni7'
_cell_volume   91.61
_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  Zr7  1  0.07  0.53  0.73  1.0
  Ni  Ni0  1  0.0  0.27  0.0  1.0
  Ni  Ni1  1  0.0  0.53  0.19  1.0
  Ni  Ni2  1  0.0  0.79  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.19  1.0
  Ni  Ni4  1  0.07  0.27  0.92  1.0
  Ni  Ni5  1  0.07  0.79  0.92  1.0
  Ni  Ni6  1  0.07  0.0  0.73  1.0

data_ZrNi7
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.38
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi7
_chemical_formula_sum   'Zr1 Ni7'
_cell_volume   91.61
_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  0.93  0.27  0.47  1.0
  Ni  Ni1  1  0.0  0.0  0.21  1.0
  Ni  Ni2  1  0.0  0.0  0.73  1.0
  Ni  Ni3  1  0.0  0.81  0.47  1.0
  Ni  Ni4  1  0.0  0.81  0.0  1.0
  Ni  Ni5  1  0.93  0.08  0.21  1.0
  Ni  Ni6  1  0.93  0.08  0.73  1.0
  Ni  Ni7  1  0.93  0.27  0.0  1.0

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