data_[Tm4Ni4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5906]
_cell_length_b [10.9597]
_cell_length_c [4.4701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TmNiH3]
_chemical_formula_sum '[Tm4 Ni4 H12]'
_cell_volume [175.9087]
_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
[
  Tm  Tm0  4  0.0000  0.1358  0.2500  1.0
  Ni  Ni1  4  0.0000  0.4214  0.2500  1.0
  H  H2  8  0.0000  0.3145  0.5002  1.0
  H  H3  4  0.0000  0.0712  0.7500  1.0
]