data_Tl2CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   145.03
_cell_angle_beta   131.93
_cell_angle_gamma   60.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrFe
_chemical_formula_sum   'Tl2 Cr1 Fe1'
_cell_volume   66.35
_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  0.0  0.0  0.26  1.0
  Tl  Tl3  1  0.62  0.0  0.38  1.0
  Cr  Cr0  1  0.0  0.0  0.7  1.0
  Fe  Fe1  1  0.0  0.2  0.28  1.0

data_Tl2CrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.4
_cell_length_c   5.4
_cell_angle_alpha   114.04
_cell_angle_beta   107.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrFe
_chemical_formula_sum   'Tl2 Cr1 Fe1'
_cell_volume   66.35
_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  0.26  0.26  1.0
  Tl  Tl1  1  0.0  0.38  0.76  1.0
  Cr  Cr2  1  0.0  0.7  0.7  1.0
  Fe  Fe3  1  0.8  0.08  0.08  1.0

Tl Tl Cr Fe
Tl Tl Cr Fe 0 3 o o o 1 2 + o o 