data_TlCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   4.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr3
_chemical_formula_sum   'Tl2 Cr6'
_cell_volume   118.12
_cell_formula_units_Z   2
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  Tl6  1  0.83  0.63  0.2  1.0
  Tl  Tl7  1  0.0  0.27  0.07  1.0
  Cr  Cr0  1  0.66  0.22  0.2  1.0
  Cr  Cr1  1  0.34  0.22  0.2  1.0
  Cr  Cr2  1  0.0  0.35  0.2  1.0
  Cr  Cr3  1  0.17  0.67  0.07  1.0
  Cr  Cr4  1  0.49  0.67  0.07  1.0
  Cr  Cr5  1  0.83  0.55  0.07  1.0

data_TlCr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.26
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlCr3
_chemical_formula_sum   'Tl2 Cr6'
_cell_volume   118.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.41  0.18  1.0
  Cr  Cr1  2  0.07  0.25  0.78  1.0
  Cr  Cr2  2  0.07  0.59  0.9  1.0
  Cr  Cr3  2  0.07  0.92  0.78  1.0

Tl Tl Cr Cr Cr Cr Cr Cr