data_TiCuP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.64
_cell_angle_alpha   102.63
_cell_angle_beta   102.63
_cell_angle_gamma   55.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuP2
_chemical_formula_sum   'Ti1 Cu1 P2'
_cell_volume   61.31
_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
  Cu  Cu0  1  0.57  0.0  0.73  1.0
  P  P1  1  0.46  0.0  0.39  1.0
  P  P2  1  0.68  0.0  0.08  1.0

data_TiCuP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.69
_cell_length_c   5.64
_cell_angle_alpha   102.63
_cell_angle_beta   90.0
_cell_angle_gamma   117.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuP2
_chemical_formula_sum   'Ti1 Cu1 P2'
_cell_volume   61.31
_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
  Cu  Cu1  1  0.0  0.43  0.27  1.0
  P  P2  1  0.0  0.32  0.92  1.0
  P  P3  1  0.0  0.54  0.61  1.0

Ti Cu P P