data_[Ca12Mn16O32]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [11.2782]
_cell_length_b [6.0967]
_cell_length_c [11.7286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ca3Mn4O8]
_chemical_formula_sum '[Ca12 Mn16 O32]'
_cell_volume [806.3434]
_cell_formula_units_Z [4]
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  2  0.2616  0.2376  0.5163  1
  Ca  Ca1  2  0.4791  0.4957  0.2380  1
  Ca  Ca2  2  0.4911  0.0109  0.2387  1
  Ca  Ca3  2  0.7591  0.2561  0.0179  1
  Ca  Ca4  2  0.9825  0.0005  0.7374  1
  Ca  Ca5  2  0.9945  0.4901  0.7374  1
  Mn  Mn6  2  0.0376  0.2414  0.0027  1
  Mn  Mn7  2  0.2322  0.4809  0.7947  1
  Mn  Mn8  2  0.2332  0.0100  0.2689  1
  Mn  Mn9  2  0.4848  0.2464  0.9757  1
  Mn  Mn10  2  0.5522  0.2591  0.5131  1
  Mn  Mn11  2  0.7310  0.0153  0.2926  1
  Mn  Mn12  2  0.7325  0.4864  0.7685  1
  Mn  Mn13  2  0.9706  0.2592  0.4711  1
  O  O14  2  0.1085  0.4944  0.9229  1
  O  O15  2  0.1100  0.0003  0.4155  1
  O  O16  2  0.1311  0.2377  0.1962  1
  O  O17  2  0.1452  0.2288  0.6915  1
  O  O18  2  0.3426  0.2408  0.3180  1
  O  O19  2  0.3591  0.2250  0.8099  1
  O  O20  2  0.4154  0.4976  0.0532  1
  O  O21  2  0.4179  0.0027  0.0601  1
  O  O22  2  0.6043  0.4671  0.9124  1
  O  O23  2  0.6059  0.0208  0.9211  1
  O  O24  2  0.6320  0.2633  0.6868  1
  O  O25  2  0.6451  0.2700  0.1947  1
  O  O26  2  0.8444  0.2559  0.8134  1
  O  O27  2  0.8550  0.2790  0.3162  1
  O  O28  2  0.9189  0.0233  0.0539  1
  O  O29  2  0.9231  0.4637  0.0612  1
]