data_[Ca4Nd4Mg12]
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 [Cmcm]
_cell_length_a [6.8539]
_cell_length_b [15.7530]
_cell_length_c [5.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaNdMg3]
_chemical_formula_sum '[Ca4 Nd4 Mg12]'
_cell_volume [623.6095]
_cell_formula_units_Z [4]
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  4  0.0000  0.3955  0.7500  1
  Nd  Nd1  4  0.0000  0.1982  0.2500  1
  Mg  Mg2  8  0.2336  0.1364  0.7500  1
  Mg  Mg3  4  0.0000  0.0000  0.0000  1
]