data_Tl3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Cl
_chemical_formula_sum   'Tl3 Cl1'
_cell_volume   123.23
_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
  Tl  Tl1  1  0.0  0.0  0.02  1.0
  Tl  Tl2  1  0.88  0.09  0.28  1.0
  Tl  Tl3  1  0.88  0.09  0.77  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Tl3Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Cl
_chemical_formula_sum   'Tl3 Cl1'
_cell_volume   123.23
_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
  Tl  Tl0  1  0.0  0.0  0.02  1.0
  Tl  Tl1  1  0.88  0.09  0.28  1.0
  Tl  Tl2  1  0.88  0.09  0.77  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Tl Tl Tl Cl
Tl Tl Tl Cl 0 3 o o o 0 1 - o o 0 2 - o - 1 3 + o o 2 3 + o + 