data_TiTcP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.33
_cell_angle_alpha   102.9
_cell_angle_beta   102.9
_cell_angle_gamma   39.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcP2
_chemical_formula_sum   'Ti1 Tc1 P2'
_cell_volume   55.42
_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  0.4  0.0  0.45  1.0
  Tc  Tc2  1  0.72  0.0  0.77  1.0
  P  P0  1  0.57  0.0  0.01  1.0
  P  P1  1  0.18  0.0  0.3  1.0

data_TiTcP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.33
_cell_length_c   4.55
_cell_angle_alpha   102.9
_cell_angle_beta   109.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcP2
_chemical_formula_sum   'Ti1 Tc1 P2'
_cell_volume   55.42
_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  0.45  0.4  1.0
  Tc  Tc1  1  0.0  0.77  0.72  1.0
  P  P2  1  0.0  0.01  0.57  1.0
  P  P3  1  0.0  0.3  0.18  1.0

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