data_[Mn26Cu22O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5143]
_cell_length_b [5.9180]
_cell_length_c [19.6823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn13Cu11O32]
_chemical_formula_sum '[Mn26 Cu22 O64]'
_cell_volume [1214.4122]
_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
[
  Mn  Mn0  8  0.1243  0.2502  0.6243  1
  Mn  Mn1  8  0.1243  0.2503  0.1244  1
  Mn  Mn2  4  0.1249  0.5000  0.3757  1
  Mn  Mn3  4  0.2491  0.0000  0.7506  1
  Mn  Mn4  2  0.0000  0.0000  0.0000  1
  Cu  Cu5  4  0.0971  0.0000  0.2809  1
  Cu  Cu6  4  0.1009  0.5000  0.7833  1
  Cu  Cu7  4  0.1250  0.0000  0.8757  1
  Cu  Cu8  4  0.1506  0.5000  0.9674  1
  Cu  Cu9  4  0.1512  0.0000  0.4664  1
  Cu  Cu10  2  0.0000  0.5000  0.5000  1
  O  O11  8  0.0451  0.2304  0.9340  1
  O  O12  8  0.0485  0.2701  0.4309  1
  O  O13  8  0.2027  0.2742  0.3174  1
  O  O14  8  0.2062  0.2293  0.8166  1
  O  O15  4  0.0655  0.0000  0.1798  1
  O  O16  4  0.0675  0.5000  0.6807  1
  O  O17  4  0.0685  0.5000  0.1809  1
  O  O18  4  0.0698  0.0000  0.6816  1
  O  O19  4  0.1804  0.0000  0.0674  1
  O  O20  4  0.1812  0.5000  0.5684  1
  O  O21  4  0.1817  0.0000  0.5679  1
  O  O22  4  0.1846  0.5000  0.0694  1
]