data_Tl2FeCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   14.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeCu3Se4
_chemical_formula_sum   'Tl2 Fe1 Cu3 Se4'
_cell_volume   220.17
_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  0.0  0.95  0.67  1.0
  Tl  Tl1  1  0.95  0.0  0.75  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.95  0.95  0.21  1.0
  Cu  Cu4  1  0.95  0.95  0.0  1.0
  Cu  Cu5  1  0.0  0.0  0.21  1.0
  Se  Se6  1  0.95  0.0  0.9  1.0
  Se  Se7  1  0.0  0.95  0.65  1.0
  Se  Se8  1  0.0  0.95  0.51  1.0
  Se  Se9  1  0.95  0.0  0.76  1.0

data_Tl2FeCu3Se4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   14.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeCu3Se4
_chemical_formula_sum   'Tl2 Fe1 Cu3 Se4'
_cell_volume   220.17
_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  0.0  0.95  0.67  1.0
  Tl  Tl1  1  0.95  0.0  0.75  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.21  1.0
  Cu  Cu4  1  0.95  0.95  -0.0  1.0
  Cu  Cu5  1  0.95  0.95  0.21  1.0
  Se  Se6  1  0.0  0.95  0.51  1.0
  Se  Se7  1  0.0  0.95  0.65  1.0
  Se  Se8  1  0.95  0.0  0.76  1.0
  Se  Se9  1  0.95  0.0  0.9  1.0

Tl Tl Fe Cu Cu Cu Se Se Se Se