data_[Y3Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3279]
_cell_length_b [3.3279]
_cell_length_c [14.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YMo]
_chemical_formula_sum '[Y3 Mo3]'
_cell_volume [138.9069]
_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  0.0000  0.0000  0.6339  1
  Y  Y1  1  0.6667  0.3333  0.1784  1
  Y  Y2  1  0.6667  0.3333  0.8570  1
  Mo  Mo3  1  0.0000  0.0000  0.0139  1
  Mo  Mo4  1  0.0000  0.0000  0.3511  1
  Mo  Mo5  1  0.6667  0.3333  0.4657  1
]