data_[K6Zr2Mn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  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 [6.7679]
_cell_length_b [11.1121]
_cell_length_c [7.6449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Zr(MnS3)2]
_chemical_formula_sum '[K6 Zr2 Mn4 S12]'
_cell_volume [546.7857]
_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  0.0000  0.1638  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn3  4  0.0000  0.3292  0.0000  1.0
  S  S4  8  0.2185  0.1709  0.1943  1.0
  S  S5  4  0.2174  0.5000  0.1774  1.0
]