data_Ti2BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   127.98
_cell_angle_beta   127.98
_cell_angle_gamma   76.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BP
_chemical_formula_sum   'Ti2 B1 P1'
_cell_volume   50.01
_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  0.91  0.71  1.0
  Ti  Ti3  1  0.91  0.0  0.71  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.42  1.0

data_Ti2BP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   128.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2BP
_chemical_formula_sum   'Ti4 B2 P2'
_cell_volume   100.01
_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  4  0.04  0.04  0.8  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  P  P2  2  0.0  0.0  0.42  1.0

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