data_Ti2CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   137.34
_cell_angle_beta   137.34
_cell_angle_gamma   61.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuP
_chemical_formula_sum   'Ti2 Cu1 P1'
_cell_volume   56.66
_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  Ti2  1  0.82  0.0  0.14  1.0
  Ti  Ti3  1  0.0  0.0  0.29  1.0
  Cu  Cu0  1  0.0  0.82  0.14  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Ti2CuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.0
_cell_angle_alpha   111.33
_cell_angle_beta   111.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuP
_chemical_formula_sum   'Ti2 Cu1 P1'
_cell_volume   56.66
_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  0.71  0.0  0.71  1.0
  Ti  Ti1  1  0.86  0.0  0.67  1.0
  Cu  Cu2  1  0.67  0.82  0.67  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ti Ti Cu P