data_[La2Mg12C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.5839]
_cell_length_b [6.8056]
_cell_length_c [11.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaMg6C]
_chemical_formula_sum '[La2 Mg12 C2]'
_cell_volume [363.8968]
_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
[
  La  La0  2  0.0000  0.0000  0.1972  1
  Mg  Mg1  4  0.0000  0.2405  0.4220  1
  Mg  Mg2  4  0.5000  0.2281  0.5745  1
  Mg  Mg3  2  0.0000  0.0000  0.6654  1
  Mg  Mg4  2  0.5000  0.0000  0.8324  1
  C  C5  2  0.5000  0.0000  0.3119  1
]