data_[Mg16Mn32O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4454]
_cell_length_b [6.0569]
_cell_length_c [20.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgMn2O4]
_chemical_formula_sum '[Mg16 Mn32 O64]'
_cell_volume [1250.0015]
_cell_formula_units_Z [16]
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
[
  Mg  Mg0  2  0.0007  0.0000  0.4998  1
  Mg  Mg1  2  0.1245  0.5000  0.8749  1
  Mg  Mg2  2  0.1251  0.0000  0.3751  1
  Mg  Mg3  2  0.1480  0.0000  0.9705  1
  Mg  Mg4  2  0.2496  0.0000  0.2506  1
  Mg  Mg5  2  0.3747  0.5000  0.6246  1
  Mg  Mg6  2  0.3748  0.0000  0.1254  1
  Mg  Mg7  2  0.3971  0.0000  0.7187  1
  Mn  Mn8  4  0.1231  0.2505  0.6245  1
  Mn  Mn9  4  0.1273  0.2489  0.1256  1
  Mn  Mn10  4  0.3751  0.2499  0.3752  1
  Mn  Mn11  4  0.3754  0.2489  0.8750  1
  Mn  Mn12  2  0.1005  0.0000  0.7802  1
  Mn  Mn13  2  0.1020  0.5000  0.2841  1
  Mn  Mn14  2  0.1481  0.5000  0.4656  1
  Mn  Mn15  2  0.2511  0.5000  0.7494  1
  Mn  Mn16  2  0.3502  0.5000  0.0311  1
  Mn  Mn17  2  0.3516  0.0000  0.5324  1
  Mn  Mn18  2  0.3988  0.5000  0.2185  1
  Mn  Mn19  2  0.4981  0.0000  0.9992  1
  O  O20  4  0.0447  0.2304  0.4320  1
  O  O21  4  0.0472  0.2741  0.9362  1
  O  O22  4  0.2043  0.2770  0.8137  1
  O  O23  4  0.2056  0.2307  0.3185  1
  O  O24  4  0.2949  0.2737  0.6858  1
  O  O25  4  0.2963  0.2317  0.1812  1
  O  O26  4  0.4546  0.2685  0.5689  1
  O  O27  4  0.4561  0.7771  0.0640  1
  O  O28  2  0.0667  0.0000  0.6776  1
  O  O29  2  0.0676  0.5000  0.1779  1
  O  O30  2  0.0697  0.0000  0.1816  1
  O  O31  2  0.0705  0.5000  0.6840  1
  O  O32  2  0.1755  0.5000  0.0647  1
  O  O33  2  0.1804  0.0000  0.5697  1
  O  O34  2  0.1831  0.0000  0.0719  1
  O  O35  2  0.1834  0.5000  0.5716  1
  O  O36  2  0.3173  0.5000  0.9263  1
  O  O37  2  0.3175  0.0000  0.4286  1
  O  O38  2  0.3182  0.0000  0.9385  1
  O  O39  2  0.3234  0.5000  0.4309  1
  O  O40  2  0.4271  0.0000  0.3195  1
  O  O41  2  0.4299  0.5000  0.8118  1
  O  O42  2  0.4326  0.5000  0.3221  1
  O  O43  2  0.4327  0.0000  0.8218  1
]