data_Ta2CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.02
_cell_angle_alpha   95.16
_cell_angle_beta   95.16
_cell_angle_gamma   100.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuP
_chemical_formula_sum   'Ta2 Cu1 P1'
_cell_volume   60.07
_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  Ta2  1  0.24  0.26  0.49  1.0
  Ta  Ta3  1  0.24  0.74  0.49  1.0
  Cu  Cu0  1  0.9  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Ta2CuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   100.31
_cell_angle_beta   95.16
_cell_angle_gamma   95.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuP
_chemical_formula_sum   'Ta2 Cu1 P1'
_cell_volume   60.07
_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  0.49  0.24  0.26  1.0
  Ta  Ta1  1  0.49  0.24  0.74  1.0
  Cu  Cu2  1  0.0  0.9  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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