data_[Ca9Nd3Mg24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1622]
_cell_length_b [6.1622]
_cell_length_c [30.5755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3NdMg8]
_chemical_formula_sum '[Ca9 Nd3 Mg24]'
_cell_volume [1005.4821]
_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  0.3747  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5008  1.0
  Ca  Ca2  3  0.0000  0.0000  0.9995  1.0
  Nd  Nd3  3  0.0000  0.0000  0.8757  1.0
  Mg  Mg4  9  0.0007  0.5003  0.9367  1.0
  Mg  Mg5  9  0.0009  0.5005  0.4380  1.0
  Mg  Mg6  3  0.0000  0.0000  0.1878  1.0
  Mg  Mg7  3  0.0000  0.0000  0.6875  1.0
]