data_ScSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   144.99
_cell_angle_beta   144.99
_cell_angle_gamma   50.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSe2Br
_chemical_formula_sum   'Sc1 Se2 Br1'
_cell_volume   90.8
_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  Sc1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.96  0.0  0.95  1.0
  Se  Se3  1  0.0  0.0  0.9  1.0
  Br  Br0  1  0.0  0.96  0.95  1.0

data_ScSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   6.52
_cell_angle_alpha   107.5
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSe2Br
_chemical_formula_sum   'Sc1 Se2 Br1'
_cell_volume   90.8
_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
  Se  Se1  1  0.05  0.0  0.01  1.0
  Se  Se2  1  0.1  0.0  0.1  1.0
  Br  Br3  1  0.01  0.96  0.01  1.0

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