data_NaCa2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   5.82
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Ta
_chemical_formula_sum   'Na1 Ca2 Ta1'
_cell_volume   114.78
_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  Na2  1  0.0  0.0  0.28  1.0
  Ca  Ca0  1  0.64  0.0  0.44  1.0
  Ca  Ca1  1  0.64  0.91  0.19  1.0
  Ta  Ta3  1  0.0  0.91  0.13  1.0

data_NaCa2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.82
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Ta
_chemical_formula_sum   'Na1 Ca2 Ta1'
_cell_volume   114.78
_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  0.28  1.0
  Ca  Ca1  1  0.64  0.0  0.44  1.0
  Ca  Ca2  1  0.64  0.91  0.19  1.0
  Ta  Ta3  1  -0.0  0.91  0.13  1.0

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