data_TlCr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Fe
_chemical_formula_sum   'Tl1 Cr2 Fe1'
_cell_volume   56.19
_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  0.58  0.0  0.0  1.0
  Cr  Cr0  1  0.29  0.04  0.39  1.0
  Cr  Cr1  1  0.29  0.96  0.39  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_TlCr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   113.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Fe
_chemical_formula_sum   'Tl1 Cr2 Fe1'
_cell_volume   56.19
_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  0.58  0.0  1.0
  Cr  Cr1  1  0.39  0.29  0.04  1.0
  Cr  Cr2  1  0.39  0.29  0.96  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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