data_Cu2GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   145.94
_cell_angle_beta   60.04
_cell_angle_gamma   132.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeS3
_chemical_formula_sum   'Cu2 Ge1 S3'
_cell_volume   112.53
_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
  Cu  Cu0  1  0.9  0.72  0.27  1.0
  Cu  Cu1  1  0.0  0.9  0.9  1.0
  Ge  Ge2  1  0.9  0.0  0.41  1.0
  S  S3  1  0.9  0.88  0.63  1.0
  S  S4  1  0.9  0.12  0.63  1.0
  S  S5  1  0.0  0.0  0.23  1.0

data_Cu2GeS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.27
_cell_length_c   6.49
_cell_angle_alpha   113.93
_cell_angle_beta   107.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeS3
_chemical_formula_sum   'Cu2 Ge1 S3'
_cell_volume   112.53
_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
  Cu  Cu0  1  0.27  0.55  0.45  1.0
  Cu  Cu1  1  0.9  1.0  1.0  1.0
  Ge  Ge2  1  0.41  0.41  0.31  1.0
  S  S3  1  0.23  0.23  0.23  1.0
  S  S4  1  0.63  0.51  0.41  1.0
  S  S5  1  0.63  0.75  0.65  1.0

Cu Cu Ge S S S
Cu Cu Ge S S S 0 2 o + o 0 3 o o o 1 5 o + + 2 4 o o o 2 5 + o o 3 4 o + o 