data_LuSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   5.24
_cell_length_c   29.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSBr
_chemical_formula_sum   'Lu2 S2 Br2'
_cell_volume   611.56
_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  0.73  0.42  0.2  1.0
  Lu  Lu1  1  0.23  0.92  0.13  1.0
  S  S2  1  0.73  0.92  0.19  1.0
  S  S3  1  0.23  0.42  0.14  1.0
  Br  Br4  1  0.23  0.42  0.27  1.0
  Br  Br5  1  0.73  0.92  0.06  1.0

Lu Lu S S Br Br 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 2 o - o 0 2 o o o 1 5 - o o 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o o o 1 3 o + o 
data_LuSBr
_symmetry_space_group_name_H-M   Pmmn
_cell_length_a   3.92
_cell_length_b   5.24
_cell_length_c   29.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   59
_chemical_formula_structural   LuSBr
_chemical_formula_sum   'Lu2 S2 Br2'
_cell_volume   611.56
_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'
  5  '-x+1/2, -y+1/2, -z'
  6  'x+1/2, y+1/2, -z'
  7  '-x, y, z'
  8  '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  2  0.0  0.5  0.96  1.0
  S  S1  2  0.0  0.0  0.98  1.0
  Br  Br2  2  0.0  0.0  0.1  1.0
