data_TlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   7.16
_cell_angle_alpha   114.14
_cell_angle_beta   114.14
_cell_angle_gamma   28.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr
_chemical_formula_sum   'Tl3 Cr3'
_cell_volume   127.29
_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  0.08  0.0  0.98  1.0
  Tl  Tl4  1  0.91  0.0  0.85  1.0
  Tl  Tl5  1  0.47  0.0  0.37  1.0
  Cr  Cr0  1  0.36  0.0  0.47  1.0
  Cr  Cr1  1  0.42  0.0  0.62  1.0
  Cr  Cr2  1  0.67  0.0  0.28  1.0

data_TlCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   6.45
_cell_length_c   7.16
_cell_angle_alpha   114.14
_cell_angle_beta   90.0
_cell_angle_gamma   104.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr
_chemical_formula_sum   'Tl3 Cr3'
_cell_volume   127.29
_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  0.09  0.15  1.0
  Tl  Tl1  1  0.0  0.53  0.63  1.0
  Tl  Tl2  1  0.0  0.92  0.02  1.0
  Cr  Cr3  1  0.0  0.33  0.72  1.0
  Cr  Cr4  1  0.0  0.58  0.38  1.0
  Cr  Cr5  1  0.0  0.64  0.53  1.0

Tl Tl Tl Cr Cr Cr
Tl Tl Tl Cr Cr Cr 0 1 - o o 2 3 o o o 2 5 o o o 3 4 o o o 