data_TiFe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   4.12
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   91.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2P
_chemical_formula_sum   'Ti1 Fe2 P1'
_cell_volume   50.4
_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
  Ti  Ti3  1  0.3  0.0  0.25  1.0
  Fe  Fe0  1  0.37  0.06  0.4  1.0
  Fe  Fe1  1  0.23  0.06  0.1  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_TiFe2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.12
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   91.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2P
_chemical_formula_sum   'Ti1 Fe2 P1'
_cell_volume   50.4
_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
  Ti  Ti0  1  0.3  0.0  0.25  1.0
  Fe  Fe1  1  0.23  0.06  0.1  1.0
  Fe  Fe2  1  0.37  0.06  0.4  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ti Fe Fe P
Ti Fe Fe P 0 2 o o o 0 1 o o o 2 3 o o o 
Fe2TiP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Fe2TiP cluster. Ti(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. The Ti(1)-Fe(1) bond length is 0.74 Å. The Ti(1)-Fe(2) bond length is 0.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Ti(1) atom. In the second Fe site, Fe(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. The Fe(2)-P(1) bond length is 0.81 Å. P(1) is bonded in a single-bond geometry to one Fe(2) atom.