data_TiAsP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.29
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   100.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsP2
_chemical_formula_sum   'Ti1 As1 P2'
_cell_volume   63.9
_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
  As  As0  1  0.43  0.0  0.99  1.0
  P  P1  1  0.46  0.64  0.78  1.0
  P  P2  1  0.66  0.64  0.2  1.0

data_TiAsP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.29
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   100.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsP2
_chemical_formula_sum   'Ti1 As1 P2'
_cell_volume   63.9
_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  0.0  0.0  1.0
  As  As1  1  0.43  0.0  0.99  1.0
  P  P2  1  0.46  0.64  0.78  1.0
  P  P3  1  0.66  0.64  0.2  1.0

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