data_[Ca4Mn8O16]
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 [P1]
_cell_length_a [6.2731]
_cell_length_b [6.3574]
_cell_length_c [10.7058]
_cell_angle_alpha [73.6588]
_cell_angle_beta [89.0201]
_cell_angle_gamma [60.9678]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMn2O4]
_chemical_formula_sum '[Ca4 Mn8 O16]'
_cell_volume [354.5801]
_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  1  0.0617  0.8814  0.6889  1
  Ca  Ca1  1  0.4775  0.0382  0.4940  1
  Ca  Ca2  1  0.5658  0.8669  0.1880  1
  Ca  Ca3  1  0.9876  0.0225  0.9983  1
  Mn  Mn4  1  0.0497  0.3890  0.6867  1
  Mn  Mn5  1  0.0655  0.3657  0.1858  1
  Mn  Mn6  1  0.1459  0.7124  0.3808  1
  Mn  Mn7  1  0.3165  0.3789  0.9381  1
  Mn  Mn8  1  0.5618  0.3846  0.6899  1
  Mn  Mn9  1  0.5683  0.3663  0.1865  1
  Mn  Mn10  1  0.6471  0.7211  0.8817  1
  Mn  Mn11  1  0.8124  0.3698  0.4369  1
  O  O12  1  0.1160  0.2010  0.5621  1
  O  O13  1  0.2003  0.6032  0.0392  1
  O  O14  1  0.2014  0.1778  0.0558  1
  O  O15  1  0.2204  0.5666  0.5900  1
  O  O16  1  0.4004  0.1892  0.2780  1
  O  O17  1  0.4399  0.5811  0.8152  1
  O  O18  1  0.4566  0.1508  0.8178  1
  O  O19  1  0.4952  0.5546  0.3155  1
  O  O20  1  0.6207  0.1872  0.0565  1
  O  O21  1  0.6533  0.6147  0.5822  1
  O  O22  1  0.6852  0.1867  0.5699  1
  O  O23  1  0.7251  0.5585  0.0851  1
  O  O24  1  0.8938  0.2002  0.7837  1
  O  O25  1  0.9426  0.5639  0.3135  1
  O  O26  1  0.9462  0.0995  0.3113  1
  O  O27  1  0.9934  0.5683  0.8185  1
]