data_TaCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   134.42
_cell_angle_beta   129.25
_cell_angle_gamma   70.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2P
_chemical_formula_sum   'Ta1 Cu2 P1'
_cell_volume   55.47
_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
  Ta  Ta3  1  0.0  0.0  0.75  1.0
  Cu  Cu0  1  0.0  0.0  0.01  1.0
  Cu  Cu1  1  0.81  0.0  0.18  1.0
  P  P2  1  0.0  0.0  0.7  1.0

data_TaCu2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.01
_cell_length_c   4.68
_cell_angle_alpha   115.37
_cell_angle_beta   112.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2P
_chemical_formula_sum   'Ta1 Cu2 P1'
_cell_volume   55.47
_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
  Ta  Ta0  1  0.25  0.26  0.26  1.0
  Cu  Cu1  1  0.63  0.82  0.63  1.0
  Cu  Cu2  1  0.99  0.99  0.99  1.0
  P  P3  1  0.3  0.3  0.3  1.0

Ta Cu Cu P
Ta Cu Cu P 0 3 o o o 0 1 o o + 1 2 - o o 1 3 o o - 