data_CoNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   160.54
_cell_angle_beta   152.34
_cell_angle_gamma   34.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi3
_chemical_formula_sum   'Co2 Ni6'
_cell_volume   80.49
_cell_formula_units_Z   2
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  0.36  0.0  0.77  1.0
  Co  Co1  1  0.0  0.92  0.92  1.0
  Ni  Ni2  1  0.0  0.0  0.69  1.0
  Ni  Ni3  1  0.0  0.0  0.54  1.0
  Ni  Ni4  1  0.0  0.92  0.77  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Ni  Ni6  1  0.36  0.0  0.92  1.0
  Ni  Ni7  1  0.0  0.0  0.85  1.0

data_CoNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   3.85
_cell_length_c   8.05
_cell_angle_alpha   103.83
_cell_angle_beta   99.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi3
_chemical_formula_sum   'Co2 Ni6'
_cell_volume   80.49
_cell_formula_units_Z   2
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  0.77  0.41  1.0
  Co  Co1  1  0.08  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.54  0.54  1.0
  Ni  Ni4  1  0.0  0.69  0.69  1.0
  Ni  Ni5  1  0.0  0.85  0.85  1.0
  Ni  Ni6  1  0.0  0.92  0.56  1.0
  Ni  Ni7  1  0.08  0.85  0.85  1.0

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