data_[Ca2Tl1H6Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7890]
_cell_length_b [4.7890]
_cell_length_c [7.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca2TlH6Ir]
_chemical_formula_sum '[Ca2 Tl1 H6 Ir1]'
_cell_volume [141.6993]
_cell_formula_units_Z [1]
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
[
  Ca  Ca0  2  0.3333  0.6667  0.1992  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  H  H2  6  0.1676  0.8324  0.8670  1.0
  Ir  Ir3  1  0.0000  0.0000  0.0000  1.0
]