data_La4Mn(Cu3S5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   7.3
_cell_length_c   8.79
_cell_angle_alpha   83.38
_cell_angle_beta   74.4
_cell_angle_gamma   89.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Mn(Cu3S5)2
_chemical_formula_sum   'La4 Mn1 Cu6 S10'
_cell_volume   404.7
_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
  La  La6  1  0.07  0.79  0.66  1.0
  La  La7  1  0.48  0.39  0.28  1.0
  La  La8  1  0.5  0.91  0.13  1.0
  La  La9  1  0.91  0.52  0.75  1.0
  Mn  Mn10  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.71  0.68  0.64  1.0
  Cu  Cu1  1  0.76  0.02  0.1  1.0
  Cu  Cu2  1  0.72  0.3  0.79  1.0
  Cu  Cu3  1  0.27  0.0  0.62  1.0
  Cu  Cu4  1  0.22  0.29  0.31  1.0
  Cu  Cu5  1  0.27  0.62  0.77  1.0
  S  S11  1  0.06  0.18  0.21  1.0
  S  S12  1  0.99  0.99  0.6  1.0
  S  S13  1  0.11  0.35  0.04  1.0
  S  S14  1  0.39  0.98  0.71  1.0
  S  S15  1  0.63  0.41  0.78  1.0
  S  S16  1  0.35  0.89  0.62  1.0
  S  S17  1  0.59  0.32  0.7  1.0
  S  S18  1  0.87  0.96  0.36  1.0
  S  S19  1  0.99  0.31  0.8  1.0
  S  S20  1  0.92  0.12  0.2  1.0

data_La4Mn(Cu3S5)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.6
_cell_length_b   7.3
_cell_length_c   8.79
_cell_angle_alpha   83.38
_cell_angle_beta   74.4
_cell_angle_gamma   89.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Mn(Cu3S5)2
_chemical_formula_sum   'La4 Mn1 Cu6 S10'
_cell_volume   404.7
_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
  La  La0  1  0.07  0.79  0.66  1.0
  La  La1  1  0.48  0.39  0.28  1.0
  La  La2  1  0.5  0.91  0.13  1.0
  La  La3  1  0.91  0.52  0.75  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.22  0.29  0.31  1.0
  Cu  Cu6  1  0.27  0.0  0.62  1.0
  Cu  Cu7  1  0.27  0.62  0.77  1.0
  Cu  Cu8  1  0.71  0.68  0.64  1.0
  Cu  Cu9  1  0.72  0.3  0.79  1.0
  Cu  Cu10  1  0.76  0.02  0.1  1.0
  S  S11  1  0.06  0.18  0.21  1.0
  S  S12  1  0.11  0.35  0.04  1.0
  S  S13  1  0.35  0.89  0.62  1.0
  S  S14  1  0.39  0.98  0.71  1.0
  S  S15  1  0.59  0.32  0.7  1.0
  S  S16  1  0.63  0.41  0.78  1.0
  S  S17  1  0.87  0.96  0.36  1.0
  S  S18  1  0.92  0.12  0.2  1.0
  S  S19  1  0.99  0.31  0.8  1.0
  S  S20  1  0.99  0.99  0.6  1.0

La La La La Mn Cu Cu Cu Cu Cu Cu S S S S S S S S S S
La La La La Mn Cu Cu Cu Cu Cu Cu S S S S S S S S S S 0 12 - o o 0 10 o o o 0 8 o + o 0 16 o o o 0 5 - o o 1 9 o o o 2 6 o + o 3 15 o o o 3 7 o o o 3 5 o o o 3 19 o o o 3 10 + o o 4 6 - o o 5 15 o o o 6 20 o o o 7 15 o o o 7 17 o o o 7 19 o o o 8 16 o - o 8 12 - - o 8 14 o - o 9 11 o o o 10 16 o o o 11 20 - o o 11 13 o o o 14 16 o o o 15 17 o o o 18 20 o + o 