data_Be12Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   98.31
_cell_angle_beta   98.31
_cell_angle_gamma   135.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be12Mo
_chemical_formula_sum   'Be12 Mo1'
_cell_volume   109.43
_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
  Be  Be0  1  0.81  0.81  0.05  1.0
  Be  Be1  1  0.19  0.81  0.05  1.0
  Be  Be2  1  0.81  0.19  0.05  1.0
  Be  Be3  1  0.81  0.81  0.95  1.0
  Be  Be4  1  0.69  0.0  0.0  1.0
  Be  Be5  1  0.0  0.69  0.0  1.0
  Be  Be6  1  0.0  0.53  0.0  1.0
  Be  Be7  1  0.53  0.0  0.0  1.0
  Be  Be8  1  0.52  0.0  0.1  1.0
  Be  Be9  1  0.0  0.52  0.1  1.0
  Be  Be10  1  0.61  0.09  0.0  1.0
  Be  Be11  1  0.09  0.61  0.0  1.0
  Mo  Mo12  1  0.0  0.0  0.0  1.0

data_Be12Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   10.21
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   112.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be12Mo
_chemical_formula_sum   'Be24 Mo2'
_cell_volume   218.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Be  Be0  4  -0.0  0.19  0.95  1.0
  Be  Be1  4  0.15  0.24  0.0  1.0
  Be  Be2  4  0.16  0.16  0.0  1.0
  Be  Be3  4  0.23  0.23  0.0  1.0
  Be  Be4  4  0.24  0.76  0.9  1.0
  Be  Be5  2  0.19  0.0  0.05  1.0
  Be  Be6  2  0.19  0.0  0.95  1.0
  Mo  Mo7  2  0.0  0.0  0.0  1.0

Be Be Be Be Be Be Be Be Be Be Be Be Mo
Be Be Be Be Be Be Be Be Be Be Be Be Mo 0 3 o o - 1 5 o o o 1 11 o o o 2 10 o o o 2 4 o o o 3 12 + + + 4 10 o o o 4 7 o o o 5 11 o o o 5 6 o o o 6 11 o o o 6 9 o o o 7 10 o o o 7 8 o o o 