data_ScSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSe2Br
_chemical_formula_sum   'Sc1 Se2 Br1'
_cell_volume   113.1
_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  0.51  1.0
  Se  Se2  1  0.22  0.0  0.03  1.0
  Se  Se3  1  0.0  0.0  0.12  1.0
  Br  Br0  1  0.22  0.0  0.36  1.0

data_ScSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSe2Br
_chemical_formula_sum   'Sc1 Se2 Br1'
_cell_volume   113.1
_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  0.51  1.0
  Se  Se1  1  0.0  0.0  0.12  1.0
  Se  Se2  1  0.22  0.0  0.03  1.0
  Br  Br3  1  0.22  0.0  0.36  1.0

Sc Se Se Br