data_[Sc2Mn2Tl2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [P-31c]
_cell_length_a [7.5246]
_cell_length_b [7.5246]
_cell_length_c [15.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ScMnTlI6]
_chemical_formula_sum '[Sc2 Mn2 Tl2 I12]'
_cell_volume [755.2430]
_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
[
  Sc  Sc0  2  0.3333  0.6667  0.7500  1.0
  Mn  Mn1  2  0.3333  0.6667  0.2500  1.0
  Tl  Tl2  2  0.0000  0.0000  0.0000  1.0
  I  I3  12  0.0001  0.3705  0.6419  1.0
]