data_[Na4Ti4Mn4S12]
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 [Cmcm]
_cell_length_a [3.5773]
_cell_length_b [13.3034]
_cell_length_c [9.5312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaTiMnS3]
_chemical_formula_sum '[Na4 Ti4 Mn4 S12]'
_cell_volume [453.5963]
_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
[
  Na  Na0  4  0.0000  0.2489  0.2500  1.0
  Ti  Ti1  4  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  4  0.0000  0.4680  0.7500  1.0
  S  S3  8  0.0000  0.3735  0.5521  1.0
  S  S4  4  0.0000  0.0766  0.7500  1.0
]