data_Tl2CrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   5.86
_cell_angle_alpha   115.01
_cell_angle_beta   115.01
_cell_angle_gamma   31.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrCl
_chemical_formula_sum   'Tl2 Cr1 Cl1'
_cell_volume   104.23
_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  Tl2  1  0.31  0.0  0.35  1.0
  Tl  Tl3  1  0.94  0.0  0.85  1.0
  Cr  Cr1  1  0.67  0.0  0.18  1.0
  Cl  Cl0  1  0.97  0.0  0.5  1.0

data_Tl2CrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.86
_cell_length_c   6.15
_cell_angle_alpha   115.01
_cell_angle_beta   105.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrCl
_chemical_formula_sum   'Tl2 Cr1 Cl1'
_cell_volume   104.23
_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  0.35  0.31  1.0
  Tl  Tl1  1  0.0  0.85  0.94  1.0
  Cr  Cr2  1  0.0  0.18  0.67  1.0
  Cl  Cl3  1  0.0  0.5  0.97  1.0

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