data_[La12Tl4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [13.2026]
_cell_length_b [3.8389]
_cell_length_c [11.6445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3TlH]
_chemical_formula_sum '[La12 Tl4 H4]'
_cell_volume [578.9070]
_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
[
  La  La0  4  0.0488  0.0000  0.8782  1.0
  La  La1  4  0.1206  0.0000  0.4242  1.0
  La  La2  4  0.2015  0.5000  0.1623  1.0
  Tl  Tl3  4  0.1185  0.5000  0.6626  1.0
  H  H4  4  0.1220  0.0000  0.2213  1.0
]