data_[Sc6Tl2H2]
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 [P-1]
_cell_length_a [4.9660]
_cell_length_b [6.2027]
_cell_length_c [6.4090]
_cell_angle_alpha [103.3510]
_cell_angle_beta [90.3094]
_cell_angle_gamma [90.0639]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc3TlH]
_chemical_formula_sum '[Sc6 Tl2 H2]'
_cell_volume [192.0728]
_cell_formula_units_Z [2]
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  2  0.2563  0.3757  0.2385  1
  Sc  Sc1  2  0.2564  0.8688  0.5937  1
  Sc  Sc2  2  0.2580  0.8509  0.0776  1
  Tl  Tl3  2  0.2472  0.3619  0.7246  1
  H  H4  2  0.0034  0.1184  0.1622  1
]