data_ScBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   5.97
_cell_angle_alpha   112.77
_cell_angle_beta   112.77
_cell_angle_gamma   28.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBiBr2
_chemical_formula_sum   'Sc1 Bi1 Br2'
_cell_volume   125.96
_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  0.59  0.0  0.74  1.0
  Br  Br1  1  0.65  0.0  0.89  1.0
  Br  Br2  1  0.53  0.0  0.59  1.0

data_ScBiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.97
_cell_length_c   6.99
_cell_angle_alpha   112.77
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBiBr2
_chemical_formula_sum   'Sc1 Bi1 Br2'
_cell_volume   125.96
_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  0.74  0.59  1.0
  Br  Br2  1  0.0  0.59  0.53  1.0
  Br  Br3  1  0.0  0.89  0.65  1.0

Sc Bi Br Br
Sc Bi Br Br 0 1 - o - 0 2 - o - 1 3 o o o 1 2 o o o 