data_LaSc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.96
_cell_length_b   9.96
_cell_length_c   9.96
_cell_angle_alpha   20.42
_cell_angle_beta   20.42
_cell_angle_gamma   20.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Br
_chemical_formula_sum   'La1 Sc2 Br1'
_cell_volume   105.1
_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  La1  1  0.0  0.0  0.62  1.0
  Sc  Sc2  1  0.0  0.0  0.65  1.0
  Sc  Sc3  1  0.0  0.0  0.58  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaSc2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   3.53
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaSc2Br
_chemical_formula_sum   'La2 Sc4 Br2'
_cell_volume   210.19
_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  0.0  0.0  0.38  1.0
  Sc  Sc1  2  0.0  0.0  0.35  1.0
  Sc  Sc2  2  0.0  0.0  0.42  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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