data_Ta2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   29.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TlFe
_chemical_formula_sum   'Ta2 Tl1 Fe1'
_cell_volume   73.02
_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
  Ta  Ta1  1  0.07  0.0  0.7  1.0
  Ta  Ta2  1  0.0  0.0  0.37  1.0
  Tl  Tl3  1  0.07  0.0  0.27  1.0
  Fe  Fe0  1  0.0  0.0  0.08  1.0

data_Ta2TlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.14
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   104.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TlFe
_chemical_formula_sum   'Ta2 Tl1 Fe1'
_cell_volume   73.02
_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
  Ta  Ta0  1  0.3  0.07  0.3  1.0
  Ta  Ta1  1  0.63  0.0  0.63  1.0
  Tl  Tl2  1  0.73  0.07  0.73  1.0
  Fe  Fe3  1  0.92  0.0  0.92  1.0

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