data_[Sr2Tl2Cu2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5337]
_cell_length_b [8.1934]
_cell_length_c [9.5839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrTlCuI4]
_chemical_formula_sum '[Sr2 Tl2 Cu2 I8]'
_cell_volume [563.5695]
_cell_formula_units_Z [2]
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
[
  Sr  Sr0  2  0.2295  0.2500  0.5594  1.0
  Tl  Tl1  2  0.2435  0.2500  0.0559  1.0
  Cu  Cu2  2  0.2257  0.7500  0.3182  1.0
  I  I3  4  0.0040  0.5045  0.7300  1.0
  I  I4  2  0.4223  0.7500  0.1319  1.0
  I  I5  2  0.4368  0.7500  0.5954  1.0
]