data_CoCu2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   132.04
_cell_angle_beta   132.04
_cell_angle_gamma   70.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu2SiS4
_chemical_formula_sum   'Co1 Cu2 Si1 S4'
_cell_volume   141.7
_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  0.24  1.0
  Cu  Cu1  1  0.0  0.6  0.62  1.0
  Cu  Cu2  1  0.6  0.0  0.62  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  S  S4  1  0.35  0.65  0.98  1.0
  S  S5  1  0.65  0.35  0.98  1.0
  S  S6  1  0.25  0.25  0.26  1.0
  S  S7  1  0.35  0.35  0.5  1.0

data_CoCu2SiS4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   125.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoCu2SiS4
_chemical_formula_sum   'Co2 Cu4 Si2 S8'
_cell_volume   283.39
_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  0.26  0.5  0.76  1.0
  Cu  Cu1  4  0.18  0.2  0.98  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  S  S3  4  0.02  0.35  0.02  1.0
  S  S4  2  0.35  0.5  0.2  1.0
  S  S5  2  0.49  0.5  0.25  1.0

Co Cu Cu Si S S S S