data_LiBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   32.39
_cell_angle_beta   32.39
_cell_angle_gamma   32.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeBr2
_chemical_formula_sum   'Li1 Be1 Br2'
_cell_volume   80.41
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.66  1.0
  Br  Br1  1  0.0  0.0  0.53  1.0
  Br  Br2  1  0.0  0.0  0.8  1.0

data_LiBeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   3.8
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   108.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiBeBr2
_chemical_formula_sum   'Li2 Be2 Br4'
_cell_volume   160.82
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  -0.0  0.0  0.34  1.0
  Br  Br2  2  -0.0  0.0  0.47  1.0
  Br  Br3  2  -0.0  0.0  0.2  1.0

Li Be Br Br
Li Be Br Br 0 3 o o - 1 2 o o o 1 3 o o o 