data_[Ba3Ti9Mn6S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [R3m]
_cell_length_a [7.5332]
_cell_length_b [7.5332]
_cell_length_c [17.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaTi3(MnS4)2]
_chemical_formula_sum '[Ba3 Ti9 Mn6 S24]'
_cell_volume [835.7425]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  3  0.0000  0.0000  0.9373  1
  Ti  Ti1  9  0.1742  0.3485  0.3350  1
  Mn  Mn2  3  0.0000  0.0000  0.1299  1
  Mn  Mn3  3  0.0000  0.0000  0.4735  1
  S  S4  9  0.0862  0.5431  0.2378  1
  S  S5  9  0.1715  0.3431  0.0739  1
  S  S6  3  0.0000  0.0000  0.2633  1
  S  S7  3  0.0000  0.0000  0.7484  1
]