data_[Sr3Ca3Tl6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5999]
_cell_length_b [8.5999]
_cell_length_c [22.2163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrCa(TlI3)2]
_chemical_formula_sum '[Sr3 Ca3 Tl6 I18]'
_cell_volume [1422.9394]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1787  1.0
  Ca  Ca1  3  0.0000  0.0000  0.6776  1.0
  Tl  Tl2  3  0.0000  0.0000  0.4758  1.0
  Tl  Tl3  3  0.0000  0.0000  0.9775  1.0
  I  I4  9  0.0591  0.3365  0.7534  1.0
  I  I5  9  0.0654  0.7111  0.2562  1.0
]