data_CoNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.2
_cell_angle_alpha   104.96
_cell_angle_beta   104.96
_cell_angle_gamma   126.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi3
_chemical_formula_sum   'Co2 Ni6'
_cell_volume   80.71
_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  0.61  0.18  0.57  1.0
  Co  Co1  1  0.82  0.82  0.86  1.0
  Ni  Ni2  1  0.61  0.76  0.57  1.0
  Ni  Ni3  1  0.82  0.39  0.86  1.0
  Ni  Ni4  1  0.61  0.03  0.57  1.0
  Ni  Ni5  1  0.82  0.97  0.86  1.0
  Ni  Ni6  1  0.61  0.61  0.57  1.0
  Ni  Ni7  1  0.82  0.24  0.86  1.0

data_CoNi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.42
_cell_angle_alpha   104.96
_cell_angle_beta   104.96
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CoNi3
_chemical_formula_sum   'Co2 Ni6'
_cell_volume   80.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.82  0.21  1.0
  Ni  Ni1  2  0.25  0.61  0.21  1.0
  Ni  Ni2  2  0.33  0.97  0.36  1.0
  Ni  Ni3  2  0.4  0.76  0.36  1.0

Co Co Ni Ni Ni Ni Ni Ni