data_[Ce2Mg28B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.2770]
_cell_length_b [5.9535]
_cell_length_c [12.0132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CeMg14B]
_chemical_formula_sum '[Ce2 Mg28 B2]'
_cell_volume [735.0133]
_cell_formula_units_Z [2]
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
[
  Ce  Ce0  2  0.5000  0.0000  0.1941  1
  Mg  Mg1  8  0.2479  0.2493  0.0771  1
  Mg  Mg2  4  0.0000  0.2474  0.9255  1
  Mg  Mg3  4  0.2403  0.0000  0.3362  1
  Mg  Mg4  4  0.3344  0.0000  0.7897  1
  Mg  Mg5  4  0.5000  0.2366  0.4557  1
  Mg  Mg6  2  0.0000  0.0000  0.1725  1
  Mg  Mg7  2  0.0000  0.0000  0.6826  1
  B  B8  2  0.5000  0.0000  0.6282  1
]