data_[Ca3Mn3Tl6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3182]
_cell_length_b [8.3182]
_cell_length_c [20.7423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaMn(TlI3)2]
_chemical_formula_sum '[Ca3 Mn3 Tl6 I18]'
_cell_volume [1242.9265]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.8213  1.0
  Mn  Mn1  3  0.0000  0.0000  0.3218  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0321  1.0
  Tl  Tl3  3  0.0000  0.0000  0.5335  1.0
  I  I4  9  0.0193  0.5975  0.0729  1.0
  I  I5  9  0.0858  0.3435  0.9114  1.0
]