data_[Ba4Mn8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5318]
_cell_length_b [14.3865]
_cell_length_c [8.0307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(MnI3)2]
_chemical_formula_sum '[Ba4 Mn8 I24]'
_cell_volume [1743.1479]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.0000  0.1284  0.2500  1.0
  Mn  Mn1  8  0.1971  0.4283  0.2749  1.0
  I  I2  8  0.1212  0.0734  0.6631  1.0
  I  I3  8  0.1340  0.2768  0.0961  1.0
  I  I4  8  0.1427  0.4200  0.5736  1.0
]