data_TiBi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.93
_cell_angle_alpha   103.76
_cell_angle_beta   103.76
_cell_angle_gamma   37.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi2P
_chemical_formula_sum   'Ti1 Bi2 P1'
_cell_volume   99.4
_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  0.42  0.0  0.64  1.0
  Bi  Bi0  1  0.17  0.0  0.42  1.0
  Bi  Bi1  1  0.43  0.0  0.05  1.0
  P  P2  1  0.87  0.0  0.5  1.0

data_TiBi2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.32
_cell_length_c   5.93
_cell_angle_alpha   103.76
_cell_angle_beta   90.0
_cell_angle_gamma   108.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi2P
_chemical_formula_sum   'Ti1 Bi2 P1'
_cell_volume   99.4
_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  0.58  0.36  1.0
  Bi  Bi1  1  0.0  0.57  0.95  1.0
  Bi  Bi2  1  0.0  0.83  0.58  1.0
  P  P3  1  0.0  0.13  0.5  1.0

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