data_LiFe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   4.12
_cell_angle_alpha   130.04
_cell_angle_beta   126.81
_cell_angle_gamma   75.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2P
_chemical_formula_sum   'Li1 Fe2 P1'
_cell_volume   41.69
_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  Li2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.74  0.0  0.64  1.0
  Fe  Fe1  1  0.0  0.84  0.61  1.0
  P  P3  1  0.0  0.0  0.25  1.0

data_LiFe2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.69
_cell_length_c   4.12
_cell_angle_alpha   116.6
_cell_angle_beta   114.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2P
_chemical_formula_sum   'Li1 Fe2 P1'
_cell_volume   41.69
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.64  0.9  1.0
  Fe  Fe2  1  0.16  0.77  0.77  1.0
  P  P3  1  0.0  0.25  0.25  1.0

Li Fe Fe P
Li Fe Fe P 0 1 - o - 0 3 o o o 0 2 o - - 1 2 + - o 