data_[Zr6Tl2C2]
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 [P4/mbm]
_cell_length_a [6.4846]
_cell_length_b [6.4846]
_cell_length_c [4.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zr3TlC]
_chemical_formula_sum '[Zr6 Tl2 C2]'
_cell_volume [193.9180]
_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
[
  Zr  Zr0  4  0.2346  0.2654  0.0000  1
  Zr  Zr1  2  0.0000  0.0000  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  C  C3  2  0.0000  0.0000  0.0000  1
]