data_[Na6Ti2Mn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2570]
_cell_length_b [11.0345]
_cell_length_c [6.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Ti(MnS3)2]
_chemical_formula_sum '[Na6 Ti2 Mn4 S12]'
_cell_volume [453.1076]
_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
[
  Na  Na0  4  0.0000  0.1693  0.5000  1
  Na  Na1  2  0.0000  0.5000  0.5000  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
  Mn  Mn3  4  0.0000  0.3351  0.0000  1
  S  S4  8  0.2364  0.1637  0.2041  1
  S  S5  4  0.2446  0.5000  0.2082  1
]