data_TiFeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   3.62
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeP
_chemical_formula_sum   'Ti4 Fe4 P4'
_cell_volume   147.55
_cell_formula_units_Z   4
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  0.12  0.9  0.24  1.0
  Ti  Ti1  1  0.12  0.9  0.16  1.0
  Ti  Ti2  1  0.88  0.71  0.55  1.0
  Ti  Ti3  1  0.88  0.71  0.64  1.0
  Fe  Fe4  1  0.89  0.9  0.82  1.0
  Fe  Fe5  1  0.9  0.9  0.37  1.0
  Fe  Fe6  1  0.11  0.71  0.97  1.0
  Fe  Fe7  1  0.11  0.71  0.42  1.0
  P  P8  1  0.66  0.9  0.21  1.0
  P  P9  1  0.66  0.9  0.98  1.0
  P  P10  1  0.34  0.71  0.59  1.0
  P  P11  1  0.35  0.71  0.81  1.0

data_TiFeP
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.62
_cell_length_b   6.0
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiFeP
_chemical_formula_sum   'Ti4 Fe4 P4'
_cell_volume   147.55
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.1  0.62  0.34  1.0
  Ti  Ti1  2  0.1  0.62  0.26  1.0
  Fe  Fe2  2  0.1  0.39  0.92  1.0
  Fe  Fe3  2  0.1  0.39  0.47  1.0
  P  P4  2  0.1  0.16  0.09  1.0
  P  P5  2  0.1  0.16  0.31  1.0

Ti Ti Ti Ti Fe Fe Fe Fe P P P P
Ti Ti Ti Ti Fe Fe Fe Fe P P P P 0 1 o o o 0 5 - o o 0 7 o o o 1 6 o o - 2 3 o o o 2 5 o o o 2 7 + o o 3 4 o o o 4 9 o o o 5 7 + o o 5 8 o o o 6 11 o o o 7 10 o o o 8 9 o o - 10 11 o o o 