data_TiCuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   134.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuP
_chemical_formula_sum   'Ti2 Cu2 P2'
_cell_volume   79.97
_cell_formula_units_Z   2
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  Ti4  1  0.84  0.25  0.74  1.0
  Ti  Ti5  1  0.84  0.75  0.25  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.49  1.0
  P  P2  1  0.84  0.05  0.25  1.0
  P  P3  1  0.84  0.95  0.74  1.0

data_TiCuP
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.68
_cell_length_b   4.99
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   112.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiCuP
_chemical_formula_sum   'Ti2 Cu2 P2'
_cell_volume   79.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.25  0.0  0.41  1.0
  Ti  Ti1  1  0.75  0.5  0.91  1.0
  Cu  Cu2  2  0.0  0.26  0.0  1.0
  P  P3  1  0.05  0.5  0.21  1.0
  P  P4  1  0.95  0.0  0.11  1.0

Ti Ti Cu Cu P P
Ti Ti Cu Cu P P 0 5 o - o 1 2 + + o 1 3 + + o 1 4 o + o 2 5 - - - 2 4 - o o 3 5 - - o 3 4 - o o 