data_[Ca14Tl4H4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9931]
_cell_length_b [11.6008]
_cell_length_c [6.4252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca7(TlH)2]
_chemical_formula_sum '[Ca14 Tl4 H4]'
_cell_volume [667.2118]
_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
[
  Ca  Ca0  8  0.1785  0.3321  0.2479  1
  Ca  Ca1  4  0.1810  0.5000  0.7556  1
  Ca  Ca2  2  0.0000  0.0000  0.5000  1
  Tl  Tl3  4  0.0000  0.1315  0.0000  1
  H  H4  4  0.2476  0.0000  0.5731  1
]