data_[Ca3Mn9Cu9Ru3O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.5934]
_cell_length_b [10.5934]
_cell_length_c [6.4038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaMn3Cu3RuO12]
_chemical_formula_sum '[Ca3 Mn9 Cu9 Ru3 O36]'
_cell_volume [622.3566]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  9  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  9  0.0000  0.5000  0.0000  1.0
  Ru  Ru3  3  0.0000  0.0000  0.5000  1.0
  O  O4  18  0.0074  0.1545  0.6803  1.0
  O  O5  18  0.0512  0.2685  0.0878  1.0
]