data_LiBe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.13
_cell_angle_alpha   96.47
_cell_angle_beta   96.47
_cell_angle_gamma   31.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Mo
_chemical_formula_sum   'Li1 Be2 Mo1'
_cell_volume   52.56
_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  0.25  0.0  0.59  1.0
  Be  Be1  1  0.7  0.0  0.51  1.0
  Mo  Mo3  1  0.98  0.0  0.55  1.0

data_LiBe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.41
_cell_length_b   4.45
_cell_length_c   5.13
_cell_angle_alpha   96.47
_cell_angle_beta   90.0
_cell_angle_gamma   105.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Mo
_chemical_formula_sum   'Li1 Be2 Mo1'
_cell_volume   52.56
_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  0.3  0.49  1.0
  Be  Be2  1  0.0  0.75  0.41  1.0
  Mo  Mo3  1  0.0  0.02  0.45  1.0

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