[CIF]
data_TlFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63306401
_cell_length_b   4.63306401
_cell_length_c   4.63306401
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Se
_chemical_formula_sum   'Tl1 Fe2 Se1'
_cell_volume   70.32178787
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe1  1  4.91410647  4.91410647  4.91410647  1
  Se  Se2  1  3.27607098  3.27607098  3.27607098  1
  Tl  Tl3  1  1.63803549  1.63803549  1.63803549  1
[/CIF]
