data_[K4Mn2Cu4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0854]
_cell_length_b [8.1986]
_cell_length_c [8.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Mn(CuI3)2]
_chemical_formula_sum '[K4 Mn2 Cu4 I12]'
_cell_volume [840.4588]
_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  0.2251  0.5000  0.2017  1.0
  Mn  Mn1  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  4  0.0557  0.0000  0.2675  1.0
  I  I3  8  0.0537  0.2602  0.7846  1.0
  I  I4  4  0.2402  0.5000  0.6255  1.0
]