data_Sc2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   141.4
_cell_angle_beta   109.47
_cell_angle_gamma   83.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SeBr
_chemical_formula_sum   'Sc2 Se1 Br1'
_cell_volume   93.81
_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  0.81  0.0  0.89  1.0
  Sc  Sc2  1  0.0  0.16  0.2  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.09  1.0

data_Sc2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   70.53
_cell_angle_beta   70.7
_cell_angle_gamma   70.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SeBr
_chemical_formula_sum   'Sc2 Se1 Br1'
_cell_volume   93.81
_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  0.08  0.81  0.11  1.0
  Sc  Sc1  1  0.2  -0.0  0.96  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.09  -0.0  0.91  1.0

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