data_[Tb3Sm6H3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sm  1.1700  1.8500  1.2290
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6445]
_cell_length_b [3.6445]
_cell_length_c [26.1160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbSm2H]
_chemical_formula_sum '[Tb3 Sm6 H3]'
_cell_volume [300.4051]
_cell_formula_units_Z [3]
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
[
  Tb  Tb0  3  0.0000  0.0000  0.5002  1
  Sm  Sm1  3  0.0000  0.0000  0.0552  1
  Sm  Sm2  3  0.0000  0.0000  0.2782  1
  H  H3  3  0.0000  0.0000  0.6670  1
]