data_TiInP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   145.63
_cell_angle_beta   145.63
_cell_angle_gamma   49.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInP
_chemical_formula_sum   'Ti1 In1 P1'
_cell_volume   57.45
_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  0.0  0.0  0.92  1.0
  In  In0  1  0.0  0.0  0.21  1.0
  P  P1  1  0.0  0.0  0.43  1.0

data_TiInP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   114.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiInP
_chemical_formula_sum   'Ti2 In2 P2'
_cell_volume   114.9
_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  0.42  0.5  0.92  1.0
  In  In1  2  0.21  0.0  0.21  1.0
  P  P2  2  0.43  0.0  0.43  1.0

Ti In P
Ti In P 0 1 o o + 1 2 o o o 