data_Na2CaTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaTa
_chemical_formula_sum   'Na2 Ca1 Ta1'
_cell_volume   106.71
_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  0.63  0.0  0.39  1.0
  Na  Na2  1  0.63  0.0  0.08  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.24  1.0

data_Na2CaTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaTa
_chemical_formula_sum   'Na2 Ca1 Ta1'
_cell_volume   106.71
_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  0.63  0.0  0.08  1.0
  Na  Na1  1  0.63  0.0  0.39  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.24  1.0

Na Na Ca Ta
Na Na Ca Ta 0 3 + o o 1 2 + o o 1 3 + o o 