data_LaScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScBr2
_chemical_formula_sum   'La1 Sc1 Br2'
_cell_volume   110.57
_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  La2  1  0.91  0.91  0.78  1.0
  Sc  Sc3  1  0.0  0.0  0.16  1.0
  Br  Br0  1  0.91  0.91  0.01  1.0
  Br  Br1  1  0.0  0.0  0.94  1.0

data_LaScBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaScBr2
_chemical_formula_sum   'La2 Sc2 Br4'
_cell_volume   221.13
_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
  La  La0  2  0.41  0.5  0.78  1.0
  Sc  Sc1  2  0.0  0.0  0.16  1.0
  Br  Br2  2  0.0  0.0  0.94  1.0
  Br  Br3  2  0.41  0.5  0.01  1.0

La Sc Br Br
La Sc Br Br 0 3 + + o 1 2 - - o 2 3 + + - 