data_[Y8Mg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8525]
_cell_length_b [5.2917]
_cell_length_c [13.6065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YMg2]
_chemical_formula_sum '[Y8 Mg16]'
_cell_volume [628.7412]
_cell_formula_units_Z [8]
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  2  0.1147  0.7500  0.7734  1
  Y  Y1  2  0.1315  0.7500  0.2562  1
  Y  Y2  2  0.2259  0.2500  0.4070  1
  Y  Y3  2  0.2790  0.2500  0.1478  1
  Mg  Mg4  2  0.0863  0.7500  0.0113  1
  Mg  Mg5  2  0.1124  0.7500  0.5158  1
  Mg  Mg6  2  0.1915  0.2500  0.6476  1
  Mg  Mg7  2  0.2217  0.2500  0.9031  1
  Mg  Mg8  2  0.4120  0.7500  0.9689  1
  Mg  Mg9  2  0.4261  0.7500  0.6589  1
  Mg  Mg10  2  0.4505  0.7500  0.4264  1
  Mg  Mg11  2  0.4986  0.2500  0.7971  1
]