data_TiCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   121.23
_cell_angle_beta   121.23
_cell_angle_gamma   87.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2P
_chemical_formula_sum   'Ti1 Cu2 P1'
_cell_volume   53.25
_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  0.09  0.0  0.53  1.0
  Cu  Cu0  1  0.0  0.0  0.06  1.0
  Cu  Cu1  1  0.0  0.09  0.53  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_TiCu2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   4.25
_cell_angle_alpha   119.39
_cell_angle_beta   119.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2P
_chemical_formula_sum   'Ti1 Cu2 P1'
_cell_volume   53.25
_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  0.47  0.0  0.56  1.0
  Cu  Cu1  1  0.56  0.09  0.56  1.0
  Cu  Cu2  1  0.94  0.0  0.94  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ti Cu Cu P