data_LiSc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26
_cell_length_b   9.26
_cell_length_c   9.26
_cell_angle_alpha   21.24
_cell_angle_beta   21.24
_cell_angle_gamma   21.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Br
_chemical_formula_sum   'Li1 Sc2 Br1'
_cell_volume   91.14
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.71  1.0
  Sc  Sc3  1  0.0  0.0  0.42  1.0
  Br  Br0  1  0.0  0.0  0.56  1.0

data_LiSc2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   3.41
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   102.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSc2Br
_chemical_formula_sum   'Li2 Sc4 Br2'
_cell_volume   182.28
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.29  1.0
  Sc  Sc2  2  0.0  0.0  0.58  1.0
  Br  Br3  2  0.0  0.0  0.44  1.0

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