data_[Zr16Tl4C4]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8450]
_cell_length_b [13.1441]
_cell_length_c [5.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4TlC]
_chemical_formula_sum '[Zr16 Tl4 C4]'
_cell_volume [516.7585]
_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  0.1407  0.7962  0.6545  1
  Zr  Zr1  8  0.1942  0.0544  0.6919  1
  Tl  Tl2  4  0.0000  0.3959  0.7500  1
  C  C3  4  0.0000  0.0647  0.2500  1
]