data_[K6Ta2Mn6S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ta  1.5000  1.4500  0.8200
  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 [12.8980]
_cell_length_b [7.2033]
_cell_length_c [8.5323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3TaMn3S8]
_chemical_formula_sum '[K6 Ta2 Mn6 S16]'
_cell_volume [689.1037]
_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
[
  K  K0  4  0.2500  0.2500  0.0000  1.0
  K  K1  2  0.0000  0.0000  0.0000  1.0
  Ta  Ta2  2  0.0000  0.0000  0.5000  1.0
  Mn  Mn3  4  0.2500  0.2500  0.5000  1.0
  Mn  Mn4  2  0.0000  0.5000  0.5000  1.0
  S  S5  8  0.0149  0.2465  0.3127  1.0
  S  S6  4  0.2239  0.0000  0.6760  1.0
  S  S7  4  0.2272  0.5000  0.6727  1.0
]