data_NaTa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.53
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa2Cu
_chemical_formula_sum   'Na1 Ta2 Cu1'
_cell_volume   71.85
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.27  0.59  1.0
  Ta  Ta3  1  0.53  0.0  0.59  1.0
  Cu  Cu0  1  0.53  0.27  0.0  1.0

data_NaTa2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.53
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa2Cu
_chemical_formula_sum   'Na1 Ta2 Cu1'
_cell_volume   71.85
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  -0.0  0.27  0.59  1.0
  Ta  Ta2  1  0.53  0.0  0.59  1.0
  Cu  Cu3  1  0.53  0.27  -0.0  1.0

Na Ta Ta Cu
Na Ta Ta Cu 0 3 - o o 0 3 o o o 1 2 - o o 1 2 o o o 