data_[Ca8Mn8B16O40]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5373]
_cell_length_b [11.5541]
_cell_length_c [5.7368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaMnB2O5]
_chemical_formula_sum '[Ca8 Mn8 B16 O40]'
_cell_volume [811.1107]
_cell_formula_units_Z [8]
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  4  0.0916  0.1192  0.1263  1
  Ca  Ca1  4  0.4131  0.6279  0.3536  1
  Mn  Mn2  4  0.2360  0.6282  0.7450  1
  Mn  Mn3  4  0.2622  0.1278  0.7504  1
  B  B4  4  0.0092  0.6250  0.8702  1
  B  B5  4  0.1721  0.6156  0.2067  1
  B  B6  4  0.3273  0.1243  0.3000  1
  B  B7  4  0.4887  0.1192  0.6478  1
  O  O8  4  0.0572  0.6123  0.1193  1
  O  O9  4  0.0622  0.5867  0.6996  1
  O  O10  4  0.0910  0.1768  0.6915  1
  O  O11  4  0.2217  0.5458  0.3928  1
  O  O12  4  0.2338  0.6904  0.1039  1
  O  O13  4  0.2593  0.0537  0.3947  1
  O  O14  4  0.2852  0.1949  0.1111  1
  O  O15  4  0.4092  0.6658  0.7771  1
  O  O16  4  0.4338  0.0742  0.8081  1
  O  O17  4  0.4423  0.1275  0.3976  1
]