data_[La2Fe12P7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.0867]
_cell_length_b [9.0867]
_cell_length_c [3.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [La2Fe12P7]
_chemical_formula_sum '[La2 Fe12 P7]'
_cell_volume [264.9976]
_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
[
  La  La0  1  0.0000  0.0000  0.5000  1
  La  La1  1  0.3333  0.6667  0.0000  1
  Fe  Fe2  3  0.0345  0.7570  0.0000  1
  Fe  Fe3  3  0.0972  0.3819  0.5000  1
  Fe  Fe4  3  0.4549  0.2367  0.5000  1
  Fe  Fe5  3  0.5159  0.0622  0.0000  1
  P  P6  3  0.0600  0.6226  0.5000  1
  P  P7  3  0.2617  0.0319  0.0000  1
  P  P8  1  0.6667  0.3333  0.0000  1
]