data_[Ca8Mn8O20]
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 [Cm]
_cell_length_a [7.8204]
_cell_length_b [15.0362]
_cell_length_c [5.4704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.1494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2Mn2O5]
_chemical_formula_sum '[Ca8 Mn8 O20]'
_cell_volume [461.5549]
_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  4  0.2264  0.3560  0.4903  1.0
  Ca  Ca1  4  0.2732  0.1415  0.5213  1.0
  Mn  Mn2  4  0.2549  0.2489  0.0196  1.0
  Mn  Mn3  2  0.1804  0.0000  0.8995  1.0
  Mn  Mn4  2  0.3085  0.5000  0.0145  1.0
  O  O5  4  0.0015  0.2409  0.0139  1.0
  O  O6  4  0.0075  0.2310  0.5198  1.0
  O  O7  4  0.1951  0.3829  0.9524  1.0
  O  O8  4  0.3150  0.1198  0.1144  1.0
  O  O9  2  0.1327  0.0000  0.4751  1.0
  O  O10  2  0.3321  0.5000  0.6761  1.0
]