data_ScSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   4.97
_cell_angle_alpha   98.35
_cell_angle_beta   98.35
_cell_angle_gamma   28.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSbBr2
_chemical_formula_sum   'Sc1 Sb1 Br2'
_cell_volume   127.82
_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
  Sb  Sb2  1  0.79  0.0  0.46  1.0
  Br  Br0  1  0.19  0.0  0.93  1.0
  Br  Br1  1  0.39  0.0  0.98  1.0

data_ScSbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.97
_cell_length_c   7.39
_cell_angle_alpha   98.35
_cell_angle_beta   104.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSbBr2
_chemical_formula_sum   'Sc1 Sb1 Br2'
_cell_volume   127.82
_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
  Sb  Sb1  1  0.0  0.46  0.79  1.0
  Br  Br2  1  0.0  0.93  0.19  1.0
  Br  Br3  1  0.0  0.98  0.39  1.0

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