data_Co2NiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiCl
_chemical_formula_sum   'Co2 Ni1 Cl1'
_cell_volume   52.81
_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  Co1  1  0.5  0.0  0.97  1.0
  Co  Co2  1  0.5  0.0  0.67  1.0
  Ni  Ni3  1  0.0  0.0  0.82  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Co2NiCl
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.75
_cell_length_b   7.64
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   114.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Co2NiCl
_chemical_formula_sum   'Co2 Ni1 Cl1'
_cell_volume   52.81
_cell_formula_units_Z   1
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  1  0.5  0.03  0.0  1.0
  Co  Co1  1  0.5  0.33  0.0  1.0
  Ni  Ni2  1  0.0  0.18  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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