data_TiNb2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.59
_cell_angle_alpha   104.77
_cell_angle_beta   104.77
_cell_angle_gamma   40.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2P
_chemical_formula_sum   'Ti1 Nb2 P1'
_cell_volume   64.64
_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  0.15  0.0  0.19  1.0
  Nb  Nb0  1  0.62  0.0  0.4  1.0
  Nb  Nb1  1  0.45  0.0  0.23  1.0
  P  P2  1  0.82  0.0  0.22  1.0

data_TiNb2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.59
_cell_length_c   4.73
_cell_angle_alpha   104.77
_cell_angle_beta   110.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2P
_chemical_formula_sum   'Ti1 Nb2 P1'
_cell_volume   64.64
_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  0.0  0.19  0.15  1.0
  Nb  Nb1  1  0.0  0.23  0.45  1.0
  Nb  Nb2  1  0.0  0.4  0.62  1.0
  P  P3  1  0.0  0.22  0.82  1.0

Ti Nb Nb P
Ti Nb Nb P 0 3 - o o 0 2 o o o 1 2 o o o 1 3 o o o 