data_[Ca2Mn8O16]
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 [13.4125]
_cell_length_b [3.1082]
_cell_length_c [9.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMn4O8]
_chemical_formula_sum '[Ca2 Mn8 O16]'
_cell_volume [290.2629]
_cell_formula_units_Z [2]
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  0.4397  0.0000  0.9219  1
  Mn  Mn1  2  0.1322  0.5000  0.4431  1
  Mn  Mn2  2  0.1454  0.0000  0.7859  1
  Mn  Mn3  2  0.3248  0.5000  0.1495  1
  Mn  Mn4  2  0.3419  0.0000  0.4942  1
  O  O5  2  0.0281  0.5000  0.7094  1
  O  O6  2  0.1291  0.0000  0.5677  1
  O  O7  2  0.1461  0.0000  0.3153  1
  O  O8  2  0.1914  0.0000  0.0314  1
  O  O9  2  0.2970  0.5000  0.9117  1
  O  O10  2  0.3315  0.5000  0.6398  1
  O  O11  2  0.3437  0.5000  0.3683  1
  O  O12  2  0.4457  0.0000  0.2312  1
]