data_[Ca1Mg2Al4Si1O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2855]
_cell_length_b [5.2943]
_cell_length_c [9.7407]
_cell_angle_alpha [84.8111]
_cell_angle_beta [80.2899]
_cell_angle_gamma [60.1911]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMg2Al4SiO12]
_chemical_formula_sum '[Ca1 Mg2 Al4 Si1 O12]'
_cell_volume [233.1133]
_cell_formula_units_Z [1]
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  1  0.0024  0.9998  0.9868  1.0
  Mg  Mg1  1  0.1713  0.6533  0.5015  1.0
  Mg  Mg2  1  0.8251  0.3459  0.5020  1.0
  Al  Al3  1  0.2724  0.3275  0.2087  1.0
  Al  Al4  1  0.3994  0.3294  0.7953  1.0
  Al  Al5  1  0.4993  0.0056  0.5029  1.0
  Al  Al6  1  0.7256  0.6728  0.7956  1.0
  Si  Si7  1  0.6026  0.6702  0.2074  1.0
  O  O8  1  0.0480  0.6301  0.8498  1.0
  O  O9  1  0.1599  0.9972  0.5892  1.0
  O  O10  1  0.2277  0.3072  0.3923  1.0
  O  O11  1  0.3553  0.6124  0.1533  1.0
  O  O12  1  0.4128  0.0003  0.8594  1.0
  O  O13  1  0.4623  0.3128  0.6093  1.0
  O  O14  1  0.5452  0.6838  0.3796  1.0
  O  O15  1  0.5691  0.9849  0.1447  1.0
  O  O16  1  0.6764  0.3711  0.8524  1.0
  O  O17  1  0.7640  0.6924  0.6082  1.0
  O  O18  1  0.8447  0.9989  0.4093  1.0
  O  O19  1  0.9367  0.4045  0.1522  1.0
]