data_Tl2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeSe
_chemical_formula_sum   'Tl2 Fe1 Se1'
_cell_volume   93.44
_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  0.69  0.8  0.57  1.0
  Tl  Tl3  1  0.69  0.2  0.57  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.39  0.0  0.0  1.0

data_Tl2FeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   104.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeSe
_chemical_formula_sum   'Tl2 Fe1 Se1'
_cell_volume   93.44
_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  0.57  0.69  0.2  1.0
  Tl  Tl1  1  0.57  0.69  0.8  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.39  0.0  1.0

Tl Tl Fe Se