data_[Mg28Sn2Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sn  1.9600  1.4500  0.8300
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.2927]
_cell_length_b [6.1915]
_cell_length_c [10.9059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg14SnMo]
_chemical_formula_sum '[Mg28 Sn2 Mo2]'
_cell_volume [695.0004]
_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
[
  Mg  Mg0  8  0.2586  0.2429  0.5841  1
  Mg  Mg1  4  0.0000  0.2481  0.9180  1
  Mg  Mg2  4  0.2445  0.0000  0.3339  1
  Mg  Mg3  4  0.2577  0.0000  0.8277  1
  Mg  Mg4  4  0.5000  0.2496  0.4164  1
  Mg  Mg5  2  0.0000  0.0000  0.1661  1
  Mg  Mg6  2  0.0000  0.0000  0.6674  1
  Sn  Sn7  2  0.5000  0.0000  0.1711  1
  Mo  Mo8  2  0.5000  0.0000  0.6668  1
]