data_Ti4Ni3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Ni3P2
_chemical_formula_sum   'Ti4 Ni3 P2'
_cell_volume   119.73
_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  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.32  0.29  0.0  1.0
  Ti  Ti7  1  0.38  0.0  0.0  1.0
  Ti  Ti8  1  0.31  0.93  0.0  1.0
  Ni  Ni0  1  0.24  0.89  0.9  1.0
  Ni  Ni1  1  0.54  0.0  0.9  1.0
  Ni  Ni2  1  0.23  0.33  0.9  1.0
  P  P3  1  0.0  0.48  0.9  1.0
  P  P4  1  0.01  0.74  0.9  1.0

data_Ti4Ni3P2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Ni3P2
_chemical_formula_sum   'Ti4 Ni3 P2'
_cell_volume   119.73
_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  0.38  0.0  1.0
  Ti  Ti1  1  -0.0  0.32  0.29  1.0
  Ti  Ti2  1  -0.0  0.31  0.93  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.9  0.23  0.33  1.0
  Ni  Ni5  1  0.9  0.24  0.89  1.0
  Ni  Ni6  1  0.9  0.54  0.0  1.0
  P  P7  1  0.9  0.0  0.48  1.0
  P  P8  1  0.9  0.01  0.74  1.0

Ti Ti Ti Ti Ni Ni Ni P P
Ti Ti Ti Ti Ni Ni Ni P P 0 8 o - - 0 4 o - - 0 3 o - o 0 6 o o - 0 1 o o o 1 6 o o - 2 3 o - o 2 5 o o - 3 4 o o - 4 8 o o o 7 8 o o o 