data_LaTl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   26.43
_cell_angle_beta   26.43
_cell_angle_gamma   26.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTl2Fe
_chemical_formula_sum   'La1 Tl2 Fe1'
_cell_volume   107.27
_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
  La  La1  1  0.0  0.0  0.11  1.0
  Tl  Tl2  1  0.0  0.0  0.46  1.0
  Tl  Tl3  1  0.0  0.0  0.61  1.0
  Fe  Fe0  1  0.0  0.0  0.32  1.0

data_LaTl2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   3.89
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   105.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTl2Fe
_chemical_formula_sum   'La2 Tl4 Fe2'
_cell_volume   214.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  0.0  0.0  0.89  1.0
  Tl  Tl1  2  0.0  0.0  0.39  1.0
  Tl  Tl2  2  0.0  0.0  0.54  1.0
  Fe  Fe3  2  0.0  0.0  0.68  1.0

La Tl Tl Fe
La Tl Tl Fe 0 3 o o o 1 3 o o o 1 2 o o o 