data_LiMg2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   132.08
_cell_angle_beta   132.08
_cell_angle_gamma   70.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Be
_chemical_formula_sum   'Li1 Mg2 Be1'
_cell_volume   68.58
_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  0.0  1.0
  Mg  Mg2  1  0.04  0.0  0.06  1.0
  Mg  Mg3  1  0.0  0.0  0.11  1.0
  Be  Be0  1  0.0  0.04  0.06  1.0

data_LiMg2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.03
_cell_angle_alpha   113.96
_cell_angle_beta   113.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Be
_chemical_formula_sum   'Li1 Mg2 Be1'
_cell_volume   68.58
_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
  Mg  Mg1  1  0.06  0.02  0.02  1.0
  Mg  Mg2  1  0.11  0.11  0.11  1.0
  Be  Be3  1  0.02  0.06  0.02  1.0

Li Mg Mg Be
Li Mg Mg Be 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 