data_BaLi2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   4.24
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   102.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Be
_chemical_formula_sum   'Ba1 Li2 Be1'
_cell_volume   110.93
_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
  Ba  Ba0  1  0.27  0.12  0.7  1.0
  Li  Li2  1  0.63  0.12  0.22  1.0
  Li  Li3  1  0.68  0.0  0.55  1.0
  Be  Be1  1  0.28  0.0  0.41  1.0

data_BaLi2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.24
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   102.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Be
_chemical_formula_sum   'Ba1 Li2 Be1'
_cell_volume   110.93
_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
  Ba  Ba0  1  0.27  0.12  0.7  1.0
  Li  Li1  1  0.63  0.12  0.22  1.0
  Li  Li2  1  0.68  0.0  0.55  1.0
  Be  Be3  1  0.28  0.0  0.41  1.0

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