data_[Zr12Tl4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.8573]
_cell_length_b [10.6314]
_cell_length_c [6.2785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3TlH]
_chemical_formula_sum '[Zr12 Tl4 H4]'
_cell_volume [390.9651]
_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
[
  Zr  Zr0  8  0.2500  0.2621  0.2500  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.4858  0.7500  1
  H  H3  4  0.0000  0.1233  0.2500  1
]