data_[Mn18Cu6O36]
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 [R-3]
_cell_length_a [8.6211]
_cell_length_b [8.6211]
_cell_length_c [9.8994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mn3CuO6]
_chemical_formula_sum '[Mn18 Cu6 O36]'
_cell_volume [637.1868]
_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  18  0.0391  0.2740  0.7027  1.0
  Cu  Cu1  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  3  0.0000  0.0000  0.5000  1.0
  O  O3  18  0.0104  0.2076  0.8952  1.0
  O  O4  18  0.0142  0.1856  0.3693  1.0
]