data_TiTcP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   22.45
_cell_angle_beta   22.45
_cell_angle_gamma   22.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcP2
_chemical_formula_sum   'Ti1 Tc1 P2'
_cell_volume   57.14
_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  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.0  0.17  1.0
  P  P0  1  0.0  0.0  0.49  1.0
  P  P1  1  0.0  0.0  0.86  1.0

data_TiTcP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   2.98
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   102.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTcP2
_chemical_formula_sum   'Ti2 Tc2 P4'
_cell_volume   114.29
_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  2  0.0  0.0  0.0  1.0
  Tc  Tc1  2  0.0  0.0  0.83  1.0
  P  P2  2  0.0  0.0  0.14  1.0
  P  P3  2  0.0  0.0  0.51  1.0

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