data_[Mn12Cu6O24]
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 [R3m]
_cell_length_a [6.0476]
_cell_length_b [6.0476]
_cell_length_c [14.7124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mn2CuO4]
_chemical_formula_sum '[Mn12 Cu6 O24]'
_cell_volume [465.9885]
_cell_formula_units_Z [6]
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  9  0.1677  0.3354  0.2081  1.0
  Mn  Mn1  3  0.0000  0.0000  0.9979  1.0
  Cu  Cu2  3  0.0000  0.0000  0.3754  1.0
  Cu  Cu3  3  0.0000  0.0000  0.7514  1.0
  O  O4  9  0.0289  0.5144  0.1340  1.0
  O  O5  9  0.1827  0.3655  0.9488  1.0
  O  O6  3  0.0000  0.0000  0.1336  1.0
  O  O7  3  0.0000  0.0000  0.6192  1.0
]