data_TlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   12.8
_cell_angle_alpha   100.05
_cell_angle_beta   100.05
_cell_angle_gamma   41.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlC
_chemical_formula_sum   'Tl3 C3'
_cell_volume   123.52
_cell_formula_units_Z   3
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
  Tl  Tl3  1  0.28  0.0  0.13  1.0
  Tl  Tl4  1  0.48  0.0  0.91  1.0
  Tl  Tl5  1  0.23  0.0  0.05  1.0
  C  C0  1  0.95  0.0  0.45  1.0
  C  C1  1  0.52  0.0  0.46  1.0
  C  C2  1  0.24  0.0  0.81  1.0

data_TlC
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.83
_cell_length_c   12.7
_cell_angle_alpha   82.77
_cell_angle_beta   83.8
_cell_angle_gamma   69.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlC
_chemical_formula_sum   'Tl3 C3'
_cell_volume   123.52
_cell_formula_units_Z   3
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
  Tl  Tl0  1  0.0  0.15  0.13  1.0
  Tl  Tl1  1  0.0  0.18  0.05  1.0
  Tl  Tl2  1  0.0  0.58  0.91  1.0
  C  C3  1  0.0  0.06  0.46  1.0
  C  C4  1  0.0  0.42  0.81  1.0
  C  C5  1  0.0  0.5  0.45  1.0

Tl Tl Tl C C C
Tl Tl Tl C C C 0 2 o o o 1 5 o o o 3 4 o o o 