data_ScBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   7.32
_cell_angle_alpha   152.75
_cell_angle_beta   139.34
_cell_angle_gamma   49.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBi2Br
_chemical_formula_sum   'Sc1 Bi2 Br1'
_cell_volume   116.52
_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  Sc3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.72  0.0  0.73  1.0
  Bi  Bi1  1  0.0  0.54  0.91  1.0
  Br  Br2  1  0.0  0.0  0.64  1.0

data_ScBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.09
_cell_length_c   7.32
_cell_angle_alpha   110.33
_cell_angle_beta   103.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBi2Br
_chemical_formula_sum   'Sc1 Bi2 Br1'
_cell_volume   116.52
_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  Sc0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.73  0.01  1.0
  Bi  Bi2  1  0.46  0.37  0.37  1.0
  Br  Br3  1  0.0  0.64  0.64  1.0

Sc Bi Bi Br