data_[Mn2S12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8089]
_cell_length_b [14.0279]
_cell_length_c [4.2189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn(S3I)2]
_chemical_formula_sum '[Mn2 S12 I4]'
_cell_volume [520.9902]
_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
[
  Mn  Mn0  2  0.0000  0.0000  0.0000  1.0
  S  S1  8  0.1076  0.3823  0.1004  1.0
  S  S2  4  0.2046  0.5000  0.8746  1.0
  I  I3  4  0.0000  0.1400  0.5000  1.0
]