data_LiZr2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.83
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Be
_chemical_formula_sum   'Li1 Zr2 Be1'
_cell_volume   72.37
_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  Li1  1  0.0  0.0  0.37  1.0
  Zr  Zr2  1  0.58  0.91  0.95  1.0
  Zr  Zr3  1  0.0  0.0  0.75  1.0
  Be  Be0  1  0.58  0.91  0.94  1.0

data_LiZr2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.83
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Be
_chemical_formula_sum   'Li1 Zr2 Be1'
_cell_volume   72.37
_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  0.37  1.0
  Zr  Zr1  1  0.0  0.0  0.75  1.0
  Zr  Zr2  1  0.58  0.91  0.95  1.0
  Be  Be3  1  0.58  0.91  0.94  1.0

Li Zr Zr Be
Li Zr Zr Be 0 3 - - - 0 1 - - - 0 2 o o o 1 3 o o o 1 2 + + o 1 2 o + o 2 3 - - o 2 3 o - o 