data_[Mn8Sn4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.9259]
_cell_length_b [6.9259]
_cell_length_c [11.9447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Mn2SnS4]
_chemical_formula_sum '[Mn8 Sn4 S16]'
_cell_volume [572.9567]
_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  8  0.0000  0.2500  0.6250  1
  Sn  Sn1  4  0.0000  0.0000  0.0000  1
  S  S2  16  0.1256  0.2828  0.4439  1
]