data_Sc2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   6.99
_cell_angle_alpha   30.11
_cell_angle_beta   30.11
_cell_angle_gamma   30.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BBr
_chemical_formula_sum   'Sc2 B1 Br1'
_cell_volume   76.22
_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  0.0  0.0  0.53  1.0
  Sc  Sc3  1  0.0  0.0  0.48  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Sc2BBr
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.29
_cell_length_b   3.63
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Sc2BBr
_chemical_formula_sum   'Sc4 B2 Br2'
_cell_volume   152.43
_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'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.0  0.0  0.47  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Sc Sc B Br 0 1 o o o 2 3 o o o 