data_CsCu3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCu3S2
_chemical_formula_sum   'Cs1 Cu3 S2'
_cell_volume   166.94
_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
  Cs  Cs5  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.69  0.0  0.32  1.0
  Cu  Cu3  1  0.35  0.33  0.32  1.0
  Cu  Cu4  1  0.65  0.33  0.32  1.0
  S  S0  1  0.69  0.56  0.8  1.0
  S  S1  1  0.0  0.11  0.84  1.0

data_CsCu3S2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCu3S2
_chemical_formula_sum   'Cs1 Cu3 S2'
_cell_volume   166.94
_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
  Cs  Cs0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.35  0.33  0.32  1.0
  Cu  Cu2  1  0.65  0.33  0.32  1.0
  Cu  Cu3  1  0.69  0.0  0.32  1.0
  S  S4  1  0.0  0.11  0.84  1.0
  S  S5  1  0.69  0.56  0.8  1.0

Cs Cu Cu Cu S S
Cs Cu Cu Cu S S 0 5 o o - 0 4 - - - 1 3 o o o 2 3 o o o 4 5 + + o 