data_[Ba21Ca6Mn9V6O60]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8280]
_cell_length_b [5.8280]
_cell_length_c [51.6068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba7Ca2Mn3V2O20]
_chemical_formula_sum '[Ba21 Ca6 Mn9 V6 O60]'
_cell_volume [1518.0384]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.1453  1
  Ba  Ba1  6  0.0000  0.0000  0.2273  1
  Ba  Ba2  6  0.0000  0.0000  0.3882  1
  Ba  Ba3  3  0.0000  0.0000  0.0000  1
  Ca  Ca4  6  0.0000  0.0000  0.0742  1
  Mn  Mn5  6  0.0000  0.0000  0.4506  1
  Mn  Mn6  3  -0.0000  -0.0000  0.5000  1
  V  V7  6  0.0000  0.0000  0.3032  1
  O  O8  18  0.0109  0.5054  0.3753  1
  O  O9  18  0.0248  0.5124  0.2361  1
  O  O10  18  0.0374  0.5187  0.1432  1
  O  O11  6  0.0000  0.0000  0.3362  1
]