data_[Mg20Re12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [4.3078]
_cell_length_b [22.8907]
_cell_length_c [6.5628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Mg5Re3]
_chemical_formula_sum '[Mg20 Re12]'
_cell_volume [647.1524]
_cell_formula_units_Z [4]
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  4  0.0000  0.1013  0.9260  1
  Mg  Mg1  4  0.0000  0.1016  0.3672  1
  Mg  Mg2  4  0.0000  0.3070  0.1589  1
  Mg  Mg3  4  0.0000  0.3447  0.6632  1
  Mg  Mg4  2  0.0000  0.0000  0.6694  1
  Mg  Mg5  2  0.0000  0.5000  0.3875  1
  Re  Re6  4  0.0000  0.2206  0.4749  1
  Re  Re7  4  0.0000  0.2213  0.8470  1
  Re  Re8  2  0.0000  0.0000  0.1297  1
  Re  Re9  2  0.0000  0.5000  0.9458  1
]