data_LuSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.53
_cell_length_c   8.3
_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   183.65
_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  Lu2  1  0.0  0.77  0.81  1.0
  Lu  Lu3  1  1.0  0.0  0.49  1.0
  S  S4  1  1.0  0.77  0.23  1.0
  S  S5  1  0.0  0.0  0.07  1.0
  Br  Br0  1  0.0  0.0  0.88  1.0
  Br  Br1  1  1.0  0.77  0.42  1.0

data_LuSBr
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.53
_cell_length_b   4.0
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   LuSBr
_chemical_formula_sum   'Lu2 S2 Br2'
_cell_volume   183.65
_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, y, -z'
  4  '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  0.38  0.0  0.66  1.0
  S  S1  2  0.38  0.0  0.08  1.0
  Br  Br2  2  0.38  0.0  0.27  1.0

Lu Lu S S Br Br
Lu Lu S S Br Br 0 4 o + o 1 5 o - o 2 3 + + o 2 5 o o o 3 4 o o - 