data_Co4CuNiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co4CuNiS8
_chemical_formula_sum   'Co4 Cu1 Ni1 S8'
_cell_volume   207.36
_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  0.87  0.87  0.53  1.0
  Co  Co1  1  0.53  0.87  0.87  1.0
  Co  Co2  1  0.53  0.53  0.53  1.0
  Co  Co3  1  0.87  0.53  0.87  1.0
  Cu  Cu4  1  0.05  0.05  0.05  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.64  0.64  0.75  1.0
  S  S7  1  0.75  0.64  0.64  1.0
  S  S8  1  0.75  0.75  0.75  1.0
  S  S9  1  0.64  0.75  0.64  1.0
  S  S10  1  0.43  0.43  0.26  1.0
  S  S11  1  0.26  0.43  0.43  1.0
  S  S12  1  0.26  0.26  0.26  1.0
  S  S13  1  0.43  0.26  0.43  1.0

data_Co4CuNiS8
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   16.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co4CuNiS8
_chemical_formula_sum   'Co12 Cu3 Ni3 S24'
_cell_volume   622.08
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.22  0.44  0.91  1.0
  Co  Co1  3  0.0  0.0  0.47  1.0
  Cu  Cu2  3  0.0  0.0  0.95  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0
  S  S4  9  0.04  0.07  0.32  1.0
  S  S5  9  0.11  0.06  0.62  1.0
  S  S6  3  0.0  0.0  0.25  1.0
  S  S7  3  0.0  0.0  0.74  1.0

Co Co Co Co Cu Ni S S S S S S S S