data_LiBe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   4.23
_cell_angle_alpha   129.16
_cell_angle_beta   129.16
_cell_angle_gamma   74.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Mo
_chemical_formula_sum   'Li1 Be2 Mo1'
_cell_volume   44.35
_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  Li2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.36  1.0
  Be  Be1  1  0.0  0.82  0.68  1.0
  Mo  Mo3  1  0.82  0.0  0.68  1.0

data_LiBe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   4.23
_cell_angle_alpha   115.42
_cell_angle_beta   115.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Mo
_chemical_formula_sum   'Li1 Be2 Mo1'
_cell_volume   44.35
_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  0.13  0.82  0.13  1.0
  Be  Be2  1  0.64  0.0  0.64  1.0
  Mo  Mo3  1  0.32  0.0  0.13  1.0

Li Be Be Mo