data_[Ca16Tl4Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2298]
_cell_length_b [14.0966]
_cell_length_c [5.7172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4TlRu]
_chemical_formula_sum '[Ca16 Tl4 Ru4]'
_cell_volume [705.2282]
_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
[
  Ca  Ca0  8  0.1148  0.1702  0.0619  1
  Ca  Ca1  8  0.2081  0.4272  0.3535  1
  Tl  Tl2  4  0.0000  0.3677  0.7500  1
  Ru  Ru3  4  0.0000  0.0015  0.2500  1
]