data_[K2Li1Mn1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4996]
_cell_length_b [7.5027]
_cell_length_c [8.6549]
_cell_angle_alpha [115.4772]
_cell_angle_beta [115.5899]
_cell_angle_gamma [90.0156]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2LiMnI6]
_chemical_formula_sum '[K2 Li1 Mn1 I6]'
_cell_volume [386.0130]
_cell_formula_units_Z [1]
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  1  0.2525  0.7581  0.5091  1.0
  K  K1  1  0.7546  0.2536  0.5095  1.0
  Li  Li2  1  0.4467  0.4503  0.8946  1.0
  Mn  Mn3  1  0.9789  0.9780  0.9574  1.0
  I  I4  1  0.1891  0.7024  0.0221  1.0
  I  I5  1  0.2541  0.2587  0.5063  1.0
  I  I6  1  0.3160  0.1829  0.0125  1.0
  I  I7  1  0.7045  0.8337  0.0242  1.0
  I  I8  1  0.7721  0.7706  0.5477  1.0
  I  I9  1  0.8304  0.3156  0.0145  1.0
]