data_[Mn4S4I4]
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 [14.5450]
_cell_length_b [3.8783]
_cell_length_c [6.3804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnSI]
_chemical_formula_sum '[Mn4 S4 I4]'
_cell_volume [340.3067]
_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
[
  Mn  Mn0  4  0.2406  0.5000  0.2814  1.0
  S  S1  4  0.1599  0.0000  0.3557  1.0
  I  I2  4  0.1269  0.5000  0.8447  1.0
]