data_TiFeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeP2
_chemical_formula_sum   'Ti1 Fe1 P2'
_cell_volume   59.24
_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  0.0  0.0  0.13  1.0
  Fe  Fe0  1  0.38  0.38  0.97  1.0
  P  P1  1  0.0  0.0  0.12  1.0
  P  P2  1  0.38  0.38  0.27  1.0

data_TiFeP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFeP2
_chemical_formula_sum   'Ti2 Fe2 P4'
_cell_volume   118.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.13  1.0
  Fe  Fe1  2  0.38  0.0  0.97  1.0
  P  P2  2  0.0  0.0  0.12  1.0
  P  P3  2  0.38  0.0  0.27  1.0

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