data_[Mg18Tc12H54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tc  1.9000  1.3500  0.7417
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.9847]
_cell_length_b [7.9847]
_cell_length_c [13.4710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mg3Tc2H9]
_chemical_formula_sum '[Mg18 Tc12 H54]'
_cell_volume [743.7753]
_cell_formula_units_Z [6]
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  18  0.0000  0.3432  0.2500  1
  Tc  Tc1  12  0.0000  0.0000  0.1596  1
  H  H2  36  0.0098  0.1838  0.4111  1
  H  H3  18  0.0000  0.1788  0.7500  1
]