data_[Ca6Mn6Al2O16]
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
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3904]
_cell_length_b [6.1343]
_cell_length_c [6.4748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Mn3AlO8]
_chemical_formula_sum '[Ca6 Mn6 Al2 O16]'
_cell_volume [375.6844]
_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  0.2500  0.2500  0.0000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.0000  1.0
  Mn  Mn2  4  0.2500  0.2500  0.5000  1.0
  Mn  Mn3  2  0.0000  0.0000  0.5000  1.0
  Al  Al4  2  0.0000  0.5000  0.5000  1.0
  O  O5  8  0.0005  0.2549  0.2967  1.0
  O  O6  4  0.2061  0.5000  0.6942  1.0
  O  O7  4  0.2441  0.5000  0.2555  1.0
]