data_[Tm8Zr16H32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.9173]
_cell_length_b [8.9173]
_cell_length_c [8.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm(ZrH2)2]
_chemical_formula_sum '[Tm8 Zr16 H32]'
_cell_volume [709.0841]
_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
[
  Tm  Tm0  8  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  16  0.1250  0.1250  0.6250  1.0
  H  H2  32  0.1069  0.1069  0.3931  1.0
]