data_[Ac4Tl2Se1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.1528]
_cell_length_b [4.7059]
_cell_length_c [8.3393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ac4Tl2SeI]
_chemical_formula_sum '[Ac4 Tl2 Se1 I1]'
_cell_volume [302.7751]
_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
[
  Ac  Ac0  2  0.2662  0.5000  0.2575  1
  Ac  Ac1  2  0.2669  0.0000  0.7555  1
  Tl  Tl2  1  0.0000  0.0000  0.0000  1
  Tl  Tl3  1  0.5000  0.5000  0.0000  1
  Se  Se4  1  0.5000  0.0000  0.5000  1
  I  I5  1  0.0000  0.5000  0.5000  1
]