data_CoNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.2
_cell_angle_alpha   131.81
_cell_angle_beta   131.81
_cell_angle_gamma   70.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi3
_chemical_formula_sum   'Co1 Ni3'
_cell_volume   40.35
_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  0.71  0.71  1.0
  Ni  Ni2  1  0.0  0.0  0.43  1.0
  Ni  Ni3  1  0.71  0.0  0.71  1.0

data_CoNi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   125.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_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'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.14  0.14  0.0  1.0
  Ni  Ni2  2  0.07  0.5  0.57  1.0

Co Ni Ni Ni
Co Ni Ni Ni 0 3 - o - 0 1 o - - 0 2 o o o 0 2 o o - 1 2 o o o 1 2 o + + 1 2 o + o 2 3 - o - 2 3 - o o 2 3 o o o 