data_[K8Ta4Mn4Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8108]
_cell_length_b [20.0212]
_cell_length_c [13.7963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2TaMnSe5]
_chemical_formula_sum '[K8 Ta4 Mn4 Se20]'
_cell_volume [1052.6137]
_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
[
  K  K0  4  0.0000  0.1145  0.3072  1
  K  K1  4  0.0000  0.1251  0.6807  1
  Ta  Ta2  4  0.0000  0.2108  0.0259  1
  Mn  Mn3  4  0.0000  0.4259  0.4359  1
  Se  Se4  4  0.0000  0.0705  0.0453  1
  Se  Se5  4  0.0000  0.2914  0.6546  1
  Se  Se6  4  0.0000  0.3074  0.3910  1
  Se  Se7  4  0.0000  0.3290  0.9925  1
  Se  Se8  4  0.0000  0.4825  0.2909  1
]