data_TaTl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.6
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   96.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Fe
_chemical_formula_sum   'Ta1 Tl2 Fe1'
_cell_volume   77.25
_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  0.26  0.0  0.71  1.0
  Tl  Tl2  1  0.13  0.3  0.12  1.0
  Tl  Tl3  1  0.39  0.3  0.3  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_TaTl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.6
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   96.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Fe
_chemical_formula_sum   'Ta1 Tl2 Fe1'
_cell_volume   77.25
_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  0.26  0.0  0.71  1.0
  Tl  Tl1  1  0.13  0.3  0.12  1.0
  Tl  Tl2  1  0.39  0.3  0.3  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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