data_[Mn2Sn6S12]
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 [P2_1/m]
_cell_length_a [9.7115]
_cell_length_b [3.7394]
_cell_length_c [12.4989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mn(SnS2)3]
_chemical_formula_sum '[Mn2 Sn6 S12]'
_cell_volume [452.1998]
_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  0.0255  0.2500  0.6245  1
  Sn  Sn1  2  0.1238  0.2500  0.0996  1
  Sn  Sn2  2  0.3333  0.7500  0.5413  1
  Sn  Sn3  2  0.4189  0.2500  0.8510  1
  S  S4  2  0.1245  0.2500  0.4615  1
  S  S5  2  0.1317  0.7500  0.2408  1
  S  S6  2  0.1415  0.7500  0.9546  1
  S  S7  2  0.1603  0.7500  0.6921  1
  S  S8  2  0.4006  0.2500  0.0980  1
  S  S9  2  0.4910  0.2500  0.6328  1
]