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 [P1]
_cell_length_a [5.0155]
_cell_length_b [6.1927]
_cell_length_c [6.4219]
_cell_angle_alpha [102.4595]
_cell_angle_beta [90.2359]
_cell_angle_gamma [90.2381]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc3TlH]
_chemical_formula_sum '[Sc6 Tl2 H2]'
_cell_volume [194.7580]
_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  1  0.0945  0.4958  0.3818  1.0
  Sc  Sc1  1  0.1036  0.0278  0.7274  1.0
  Sc  Sc2  1  0.1065  0.5456  0.9005  1.0
  Sc  Sc3  1  0.6075  0.2303  0.0533  1.0
  Sc  Sc4  1  0.6076  0.2837  0.5804  1.0
  Sc  Sc5  1  0.6118  0.7498  0.2374  1.0
  Tl  Tl6  1  0.1113  0.0103  0.2407  1.0
  Tl  Tl7  1  0.6040  0.7731  0.7230  1.0
  H  H8  1  0.3540  0.4984  0.1369  1.0
  H  H9  1  0.6974  0.4496  0.3263  1.0
]