data_[Li1Fe6P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.8030]
_cell_length_b [6.8030]
_cell_length_c [3.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Li(Fe3P2)2]
_chemical_formula_sum '[Li1 Fe6 P4]'
_cell_volume [125.0468]
_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
[
  Li  Li0  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  3  0.1977  0.8023  0.5000  1.0
  Fe  Fe2  3  0.5381  0.0762  0.0000  1.0
  P  P3  3  0.3553  0.1776  0.5000  1.0
  P  P4  1  0.3333  0.6667  0.0000  1.0
]