data_Li2FeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   17.04
_cell_angle_beta   17.04
_cell_angle_gamma   17.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeP
_chemical_formula_sum   'Li2 Fe1 P1'
_cell_volume   49.21
_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  Li1  1  0.0  0.0  0.22  1.0
  Li  Li2  1  0.0  0.0  0.47  1.0
  Fe  Fe0  1  0.0  0.0  0.85  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Li2FeP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   2.58
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   99.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2FeP
_chemical_formula_sum   'Li4 Fe2 P2'
_cell_volume   98.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.53  1.0
  Li  Li1  2  -0.0  0.0  0.78  1.0
  Fe  Fe2  2  -0.0  0.0  0.15  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Li Li Fe P
Li2FeP crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Li(2) and one P(1) atom. The Li(1)-Li(2) bond length is 2.14 Å. The Li(1)-P(1) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one Li(1), six equivalent Li(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing LiLi7Fe hexagonal bipyramids. All Li(2)-Li(2) bond lengths are 2.58 Å. The Li(2)-Fe(1) bond length is 3.27 Å. Fe(1) is bonded in a single-bond geometry to one Li(2) and one P(1) atom. The Fe(1)-P(1) bond length is 1.34 Å. P(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom.