data_Ti2FeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   139.27
_cell_angle_beta   139.27
_cell_angle_gamma   58.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeP
_chemical_formula_sum   'Ti2 Fe1 P1'
_cell_volume   53.15
_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  Ti2  1  0.74  0.0  0.18  1.0
  Ti  Ti3  1  0.0  0.0  0.36  1.0
  Fe  Fe0  1  0.0  0.74  0.18  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Ti2FeP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   5.01
_cell_angle_alpha   110.36
_cell_angle_beta   110.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeP
_chemical_formula_sum   'Ti2 Fe1 P1'
_cell_volume   53.15
_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  0.64  0.0  0.64  1.0
  Ti  Ti1  1  0.82  0.0  0.56  1.0
  Fe  Fe2  1  0.56  0.74  0.56  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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