data_ScBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01
_cell_length_b   10.01
_cell_length_c   10.01
_cell_angle_alpha   20.72
_cell_angle_beta   20.72
_cell_angle_gamma   20.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeBr2
_chemical_formula_sum   'Sc1 Be1 Br2'
_cell_volume   109.91
_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  0.69  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.64  1.0
  Br  Br2  1  0.0  0.0  0.74  1.0

data_ScBeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   3.6
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBeBr2
_chemical_formula_sum   'Sc2 Be2 Br4'
_cell_volume   219.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.31  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.26  1.0
  Br  Br3  2  0.0  0.0  0.36  1.0

Sc Be Br Br