data_[Er1Ti3Tl2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2552]
_cell_length_b [3.2552]
_cell_length_c [14.7530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ErTi3(TlC)2]
_chemical_formula_sum '[Er1 Ti3 Tl2 C2]'
_cell_volume [135.3823]
_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
[
  Er  Er0  1  0.0000  0.0000  0.0806  1
  Ti  Ti1  1  0.0000  0.0000  0.4335  1
  Ti  Ti2  1  0.3333  0.6667  0.5791  1
  Ti  Ti3  1  0.3333  0.6667  0.9112  1
  Tl  Tl4  1  0.0000  0.0000  0.7441  1
  Tl  Tl5  1  0.3333  0.6667  0.2666  1
  C  C6  1  0.6667  0.3333  0.5060  1
  C  C7  1  0.6667  0.3333  0.9789  1
]