data_TiB2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   4.09
_cell_angle_alpha   109.41
_cell_angle_beta   109.41
_cell_angle_gamma   44.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2P
_chemical_formula_sum   'Ti1 B2 P1'
_cell_volume   41.24
_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  0.91  0.0  0.91  1.0
  B  B0  1  0.66  0.0  0.4  1.0
  B  B1  1  0.15  0.0  0.42  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_TiB2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.93
_cell_length_c   4.09
_cell_angle_alpha   109.41
_cell_angle_beta   90.0
_cell_angle_gamma   112.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2P
_chemical_formula_sum   'Ti1 B2 P1'
_cell_volume   41.24
_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  Ti0  1  0.0  0.09  0.09  1.0
  B  B1  1  0.0  0.34  0.6  1.0
  B  B2  1  0.0  0.85  0.58  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ti B B P