data_[Mg3Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.0730]
_cell_length_b [8.0730]
_cell_length_c [2.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [MgMo2]
_chemical_formula_sum '[Mg3 Mo6]'
_cell_volume [148.8341]
_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
[
  Mg  Mg0  2  0.3333  0.6667  0.0000  1
  Mg  Mg1  1  0.0000  0.0000  0.5000  1
  Mo  Mo2  3  0.0000  0.3227  0.0000  1
  Mo  Mo3  3  0.0000  0.6568  0.5000  1
]