data_[Ca2Mn24O48]
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 [Pc]
_cell_length_a [9.7498]
_cell_length_b [5.8917]
_cell_length_c [16.8946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaMn12O24]
_chemical_formula_sum '[Ca2 Mn24 O48]'
_cell_volume [799.5871]
_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  0.7271  0.3776  0.7386  1
  Mn  Mn1  2  0.1178  0.3714  0.3501  1
  Mn  Mn2  2  0.1184  0.1210  0.8499  1
  Mn  Mn3  2  0.3738  0.3742  0.6539  1
  Mn  Mn4  2  0.3883  0.1242  0.1526  1
  Mn  Mn5  2  0.5135  0.3745  0.0110  1
  Mn  Mn6  2  0.5159  0.1251  0.5121  1
  Mn  Mn7  2  0.5645  0.3717  0.3433  1
  Mn  Mn8  2  0.5647  0.1230  0.8436  1
  Mn  Mn9  2  0.9301  0.1258  0.1600  1
  Mn  Mn10  2  0.9412  0.3746  0.6581  1
  Mn  Mn11  2  0.9809  0.1236  0.4876  1
  Mn  Mn12  2  0.9868  0.3726  0.9915  1
  O  O13  2  0.0124  0.1287  0.9241  1
  O  O14  2  0.0132  0.3788  0.4243  1
  O  O15  2  0.0952  0.3682  0.2234  1
  O  O16  2  0.0954  0.1172  0.7232  1
  O  O17  2  0.2318  0.3716  0.0926  1
  O  O18  2  0.2337  0.1213  0.5927  1
  O  O19  2  0.2674  0.1253  0.4103  1
  O  O20  2  0.2702  0.3748  0.9107  1
  O  O21  2  0.4023  0.3752  0.7784  1
  O  O22  2  0.4051  0.1236  0.2781  1
  O  O23  2  0.4828  0.1256  0.0749  1
  O  O24  2  0.4858  0.3755  0.5776  1
  O  O25  2  0.5399  0.3761  0.2218  1
  O  O26  2  0.5402  0.1270  0.7216  1
  O  O27  2  0.5465  0.3754  0.4499  1
  O  O28  2  0.5508  0.1260  0.9517  1
  O  O29  2  0.7195  0.1247  0.3899  1
  O  O30  2  0.7249  0.3755  0.8848  1
  O  O31  2  0.7744  0.3838  0.1177  1
  O  O32  2  0.7758  0.1326  0.6179  1
  O  O33  2  0.9493  0.1260  0.0518  1
  O  O34  2  0.9539  0.3754  0.5516  1
  O  O35  2  0.9570  0.1248  0.2818  1
  O  O36  2  0.9761  0.3745  0.7824  1
]