data_[La4Ti2Mn2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [P2_1/c]
_cell_length_a [6.4183]
_cell_length_b [7.1289]
_cell_length_c [11.2739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2TiMnS6]
_chemical_formula_sum '[La4 Ti2 Mn2 S12]'
_cell_volume [425.2323]
_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
[
  La  La0  4  0.2127  0.0987  0.2490  1.0
  Ti  Ti1  2  0.5000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.1357  0.1847  0.9498  1.0
  S  S4  4  0.2707  0.6943  0.9490  1.0
  S  S5  4  0.3548  0.0200  0.7497  1.0
]