data_TlCr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   2.95
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   97.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Cl
_chemical_formula_sum   'Tl1 Cr2 Cl1'
_cell_volume   75.28
_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  Tl3  1  0.13  0.47  0.63  1.0
  Cr  Cr1  1  0.4  0.47  0.97  1.0
  Cr  Cr2  1  0.57  0.0  0.8  1.0
  Cl  Cl0  1  0.66  0.0  0.44  1.0

data_TlCr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.06
_cell_length_c   8.42
_cell_angle_alpha   97.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Cl
_chemical_formula_sum   'Tl1 Cr2 Cl1'
_cell_volume   75.28
_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  0.53  0.87  0.37  1.0
  Cr  Cr1  1  0.0  0.43  0.2  1.0
  Cr  Cr2  1  0.53  0.6  0.03  1.0
  Cl  Cl3  1  0.0  0.34  0.56  1.0

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