data_[Ca4Mn6O16]
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 [C2/m]
_cell_length_a [11.0360]
_cell_length_b [5.8309]
_cell_length_c [4.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Mn3O8]
_chemical_formula_sum '[Ca4 Mn6 O16]'
_cell_volume [299.4070]
_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  4  0.2251  0.5000  0.6667  1
  Mn  Mn1  4  0.0000  0.2590  0.0000  1
  Mn  Mn2  2  0.0000  0.0000  0.5000  1
  O  O3  8  0.0999  0.2224  0.3911  1
  O  O4  4  0.0963  0.0000  0.9018  1
  O  O5  4  0.1026  0.5000  0.9583  1
]