data_[Ca3Th3Mg51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Th  1.3000  1.8000  1.0800
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.2921]
_cell_length_b [10.2921]
_cell_length_c [15.2586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaThMg17]
_chemical_formula_sum '[Ca3 Th3 Mg51]'
_cell_volume [1399.7701]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3364  1
  Th  Th1  3  0.0000  0.0000  0.6694  1
  Mg  Mg2  18  0.0306  0.3632  0.6665  1
  Mg  Mg3  9  0.0038  0.5019  0.1527  1
  Mg  Mg4  9  0.0042  0.5021  0.4980  1
  Mg  Mg5  9  0.1729  0.3459  0.1812  1
  Mg  Mg6  3  0.0000  0.0000  0.0993  1
  Mg  Mg7  3  0.0000  0.0000  0.9005  1
]