data_Y2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Mo
_chemical_formula_sum   'Y6 Mo3'
_cell_volume   223.85
_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  0.88  0.94  0.89  1.0
  Y  Y4  1  0.48  0.37  0.0  1.0
  Y  Y5  1  0.24  0.0  0.89  1.0
  Y  Y6  1  0.01  0.21  0.89  1.0
  Y  Y7  1  0.04  0.0  0.0  1.0
  Y  Y8  1  0.61  0.79  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.77  0.89  1.0
  Mo  Mo2  1  0.13  0.38  0.89  1.0

data_Y2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   8.26
_cell_length_c   8.26
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Mo
_chemical_formula_sum   'Y6 Mo3'
_cell_volume   223.85
_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  Y0  1  -0.0  0.48  0.37  1.0
  Y  Y1  1  -0.0  0.61  0.79  1.0
  Y  Y2  1  -0.0  0.04  0.0  1.0
  Y  Y3  1  0.89  0.01  0.21  1.0
  Y  Y4  1  0.89  0.24  0.0  1.0
  Y  Y5  1  0.89  0.88  0.94  1.0
  Mo  Mo6  1  0.0  0.0  0.0  1.0
  Mo  Mo7  1  0.89  0.0  0.77  1.0
  Mo  Mo8  1  0.89  0.13  0.38  1.0

Y Y Y Y Y Y Mo Mo Mo
Y Y Y Y Y Y Mo Mo Mo 0 6 + + + 0 5 o o + 0 7 + o o 1 3 o o - 1 2 o o - 1 4 o o o 1 8 o o - 1 5 o o o 2 7 o - o 2 6 o o + 2 4 o o + 3 8 o o o 4 6 o o o 4 7 o - - 6 7 o - - 