data_TiFeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeP
_chemical_formula_sum   'Ti3 Fe3 P3'
_cell_volume   113.75
_cell_formula_units_Z   3
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  Ti6  1  0.78  0.11  0.0  1.0
  Ti  Ti7  1  0.95  0.37  0.0  1.0
  Ti  Ti8  1  0.43  0.0  0.0  1.0
  Fe  Fe0  1  0.16  0.83  0.64  1.0
  Fe  Fe1  1  0.0  0.65  0.64  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.71  0.97  0.64  1.0
  P  P4  1  0.87  0.51  0.64  1.0
  P  P5  1  0.58  0.0  0.64  1.0

data_TiFeP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeP
_chemical_formula_sum   'Ti3 Fe3 P3'
_cell_volume   113.75
_cell_formula_units_Z   3
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  0.0  0.43  0.0  1.0
  Ti  Ti1  1  0.0  0.78  0.11  1.0
  Ti  Ti2  1  0.0  0.95  0.37  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Fe  Fe4  1  0.64  0.0  0.65  1.0
  Fe  Fe5  1  0.64  0.16  0.83  1.0
  P  P6  1  0.64  0.58  0.0  1.0
  P  P7  1  0.64  0.71  0.97  1.0
  P  P8  1  0.64  0.87  0.51  1.0

Ti Ti Ti Fe Fe Fe P P P
Ti Ti Ti Fe Fe Fe P P P 0 8 o o - 0 6 o - - 0 1 o o o 0 5 + o o 1 7 o o - 2 8 o o - 3 4 o o o 3 5 o + + 4 7 - o o 5 6 - - - 6 8 o + o 