data_ScBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   3.57
_cell_angle_alpha   107.51
_cell_angle_beta   107.51
_cell_angle_gamma   105.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeBr2
_chemical_formula_sum   'Sc1 Be1 Br2'
_cell_volume   87.02
_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  0.27  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.63  0.15  0.0  1.0
  Br  Br2  1  0.63  0.85  0.0  1.0

data_ScBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   105.53
_cell_angle_beta   107.51
_cell_angle_gamma   107.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeBr2
_chemical_formula_sum   'Sc1 Be1 Br2'
_cell_volume   87.02
_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  0.27  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.63  0.15  1.0
  Br  Br3  1  0.0  0.63  0.85  1.0

Sc Be Br Br