data_[Ca2La7Nd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [15.5284]
_cell_length_b [15.5284]
_cell_length_c [3.6826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ca2La7Nd12]
_chemical_formula_sum '[Ca2 La7 Nd12]'
_cell_volume [769.0286]
_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  0.0000  0.0000  0.5000  1
  Ca  Ca1  1  0.6667  0.3333  0.0000  1
  La  La2  3  0.0468  0.2346  0.0000  1
  La  La3  3  0.4804  0.3805  0.5000  1
  La  La4  1  0.3333  0.6667  0.0000  1
  Nd  Nd5  3  0.0846  0.4855  0.0000  1
  Nd  Nd6  3  0.1615  0.7310  0.5000  1
  Nd  Nd7  3  0.2543  0.2084  0.0000  1
  Nd  Nd8  3  0.4115  0.1300  0.5000  1
]