data_YMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   14.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMo
_chemical_formula_sum   'Y3 Mo3'
_cell_volume   138.3
_cell_formula_units_Z   3
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
  Y  Y3  1  1.0  0.91  0.24  1.0
  Y  Y4  1  0.0  0.0  0.61  1.0
  Y  Y5  1  0.0  0.0  0.45  1.0
  Mo  Mo0  1  1.0  0.91  0.19  1.0
  Mo  Mo1  1  1.0  0.91  0.12  1.0
  Mo  Mo2  1  0.0  0.0  0.8  1.0

data_YMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.31
_cell_length_b   5.74
_cell_length_c   14.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMo
_chemical_formula_sum   'Y6 Mo6'
_cell_volume   276.59
_cell_formula_units_Z   6
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
  Y  Y0  2  0.0  0.0  0.45  1.0
  Y  Y1  2  0.0  0.0  0.61  1.0
  Y  Y2  2  0.41  0.5  0.24  1.0
  Mo  Mo3  2  0.0  0.0  0.8  1.0
  Mo  Mo4  2  0.41  0.5  0.12  1.0
  Mo  Mo5  2  0.41  0.5  0.19  1.0

Y Y Y Mo Mo Mo
Y Y Y Mo Mo Mo 0 3 o o o 1 2 o o o 1 5 o o o 3 4 o o o 5 5 + + o 5 5 o + o 5 5 + o o 