data_LiBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.42
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   98.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeBr2
_chemical_formula_sum   'Li1 Be1 Br2'
_cell_volume   80.72
_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  0.25  0.0  0.35  1.0
  Br  Br1  1  0.15  0.71  0.01  1.0
  Br  Br2  1  0.35  0.71  0.68  1.0

data_LiBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.52
_cell_length_c   6.77
_cell_angle_alpha   98.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeBr2
_chemical_formula_sum   'Li1 Be1 Br2'
_cell_volume   80.72
_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  Li0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.75  0.65  1.0
  Br  Br2  1  0.29  0.65  0.32  1.0
  Br  Br3  1  0.29  0.85  0.99  1.0

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