data_[Mg34Si40O120]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3629]
_cell_length_b [45.7436]
_cell_length_c [9.5108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg17(SiO3)20]
_chemical_formula_sum '[Mg34 Si40 O120]'
_cell_volume [2333.1976]
_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
[
  Mg  Mg0  4  0.0000  0.0704  0.0000  1
  Mg  Mg1  4  0.0000  0.0942  0.5000  1
  Mg  Mg2  4  0.0000  0.1604  0.5000  1
  Mg  Mg3  4  0.0000  0.2344  0.5000  1
  Mg  Mg4  4  0.0000  0.3022  0.5000  1
  Mg  Mg5  4  0.0000  0.3727  0.5000  1
  Mg  Mg6  4  0.0000  0.3971  0.0000  1
  Mg  Mg7  4  0.0000  0.4630  0.0000  1
  Mg  Mg8  2  0.0000  0.0000  0.0000  1
  Si  Si9  8  0.1600  0.2669  0.2113  1
  Si  Si10  8  0.1703  0.1302  0.2068  1
  Si  Si11  8  0.1705  0.5678  0.2938  1
  Si  Si12  8  0.1725  0.3348  0.2148  1
  Si  Si13  8  0.1733  0.0335  0.2845  1
  O  O14  8  0.0620  0.0524  0.6500  1
  O  O15  8  0.0642  0.3539  0.8491  1
  O  O16  8  0.0700  0.4519  0.6561  1
  O  O17  8  0.0725  0.1498  0.8424  1
  O  O18  8  0.0909  0.2501  0.8459  1
  O  O19  8  0.1430  0.8025  0.4119  1
  O  O20  8  0.1586  0.6989  0.1575  1
  O  O21  8  0.1593  0.2670  0.3840  1
  O  O22  8  0.1596  0.6636  0.3865  1
  O  O23  8  0.1613  0.0345  0.1129  1
  O  O24  8  0.1703  0.1279  0.3792  1
  O  O25  8  0.1708  0.4303  0.1210  1
  O  O26  8  0.1850  0.4020  0.3808  1
  O  O27  8  0.1861  0.0998  0.1209  1
  O  O28  4  0.1445  0.5000  0.0892  1
  O  O29  4  0.1533  0.0000  0.3429  1
]