data_LuCuPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuCuPbS3
_chemical_formula_sum   'Lu2 Cu2 Pb2 S6'
_cell_volume   253.64
_cell_formula_units_Z   2
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
  Lu  Lu0  1  0.95  0.53  0.02  1.0
  Lu  Lu1  1  0.95  0.47  0.01  1.0
  Cu  Cu2  1  0.95  0.45  0.52  1.0
  Cu  Cu3  1  0.95  0.55  0.51  1.0
  Pb  Pb4  1  0.95  0.82  0.81  1.0
  Pb  Pb5  1  0.95  0.18  0.8  1.0
  S  S6  1  0.95  0.56  0.51  1.0
  S  S7  1  0.95  0.44  0.5  1.0
  S  S8  1  0.95  0.77  0.61  1.0
  S  S9  1  0.95  0.23  0.41  1.0
  S  S10  1  0.95  0.77  0.42  1.0
  S  S11  1  0.95  0.23  0.6  1.0

data_LuCuPbS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   6.78
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuCuPbS3
_chemical_formula_sum   'Lu2 Cu2 Pb2 S6'
_cell_volume   253.64
_cell_formula_units_Z   2
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
  Lu  Lu0  1  0.47  0.42  0.02  1.0
  Lu  Lu1  1  0.53  0.48  0.01  1.0
  Cu  Cu2  1  0.45  0.4  0.51  1.0
  Cu  Cu3  1  0.55  0.5  0.52  1.0
  Pb  Pb4  1  0.18  0.13  0.81  1.0
  Pb  Pb5  1  0.82  0.77  0.8  1.0
  S  S6  1  0.23  0.18  0.61  1.0
  S  S7  1  0.23  0.18  0.42  1.0
  S  S8  1  0.44  0.39  0.51  1.0
  S  S9  1  0.56  0.51  0.5  1.0
  S  S10  1  0.77  0.72  0.41  1.0
  S  S11  1  0.77  0.72  0.6  1.0

Lu Lu Cu Cu Pb Pb S S S S S S