data_Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   138.42
_cell_angle_beta   138.42
_cell_angle_gamma   60.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo
_chemical_formula_sum   Mo2
_cell_volume   36.43
_cell_formula_units_Z   2
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
  Mo  Mo0  1  0.0  0.0  0.35  1.0
  Mo  Mo1  1  0.0  0.0  0.21  1.0

data_Mo
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   120.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Mo
_chemical_formula_sum   Mo4
_cell_volume   72.86
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Mo  Mo0  4  0.07  0.5  0.57  1.0

Mo Mo
Mo Mo 0 1 o o o 