data_CoNi7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi7
_chemical_formula_sum   'Co1 Ni7'
_cell_volume   81.17
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.43  0.0  0.0  1.0
  Ni  Ni2  1  0.21  0.0  0.1  1.0
  Ni  Ni3  1  0.65  0.0  0.1  1.0
  Ni  Ni4  1  0.21  0.98  0.51  1.0
  Ni  Ni5  1  0.21  0.02  0.51  1.0
  Ni  Ni6  1  0.43  0.98  0.4  1.0
  Ni  Ni7  1  0.43  0.02  0.4  1.0

data_CoNi7
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   117.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi7
_chemical_formula_sum   'Co1 Ni7'
_cell_volume   81.17
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.43  0.0  1.0
  Ni  Ni2  1  0.1  0.22  0.0  1.0
  Ni  Ni3  1  0.1  0.65  0.0  1.0
  Ni  Ni4  1  0.4  0.43  0.98  1.0
  Ni  Ni5  1  0.4  0.43  0.02  1.0
  Ni  Ni6  1  0.51  0.22  0.98  1.0
  Ni  Ni7  1  0.51  0.22  0.02  1.0

Co Ni Ni Ni Ni Ni Ni Ni
Co Ni Ni Ni Ni Ni Ni Ni 0 2 o o o 1 2 o o o 1 3 o o o 4 5 o + o 6 7 o + o 