data_[Sc12Tl4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6171]
_cell_length_b [3.3666]
_cell_length_c [8.1170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3TlH]
_chemical_formula_sum '[Sc12 Tl4 H4]'
_cell_volume [396.9318]
_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
[
  Sc  Sc0  4  0.0385  0.0000  0.2159  1.0
  Sc  Sc1  4  0.1519  0.5000  0.9581  1.0
  Sc  Sc2  4  0.2333  0.5000  0.3207  1.0
  Tl  Tl3  4  0.0983  0.5000  0.5723  1.0
  H  H4  4  0.2221  0.0000  0.9044  1.0
]