data_ScPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46
_cell_length_b   8.17
_cell_length_c   3.48
_cell_angle_alpha   82.66
_cell_angle_beta   73.29
_cell_angle_gamma   24.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPbBr
_chemical_formula_sum   'Sc1 Pb1 Br1'
_cell_volume   87.93
_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
  Sc  Sc2  1  0.9  0.91  0.48  1.0
  Pb  Pb1  1  0.9  0.91  0.99  1.0
  Br  Br0  1  0.9  0.91  0.3  1.0

data_ScPbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.81
_cell_length_b   15.88
_cell_length_c   3.48
_cell_angle_alpha   90.0
_cell_angle_beta   123.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScPbBr
_chemical_formula_sum   'Sc2 Pb2 Br2'
_cell_volume   175.86
_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'
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
  Sc  Sc0  2  0.48  0.0  0.38  1.0
  Pb  Pb1  2  0.49  0.5  0.9  1.0
  Br  Br2  2  0.3  0.0  0.2  1.0

Sc Pb Br