data_NaCaTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   5.04
_cell_angle_alpha   102.5
_cell_angle_beta   102.5
_cell_angle_gamma   28.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaTa2
_chemical_formula_sum   'Na1 Ca1 Ta2'
_cell_volume   88.1
_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
  Ca  Ca0  1  0.34  0.0  0.46  1.0
  Ta  Ta2  1  0.16  0.0  0.67  1.0
  Ta  Ta3  1  0.53  0.0  0.24  1.0

data_NaCaTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.04
_cell_length_c   6.1
_cell_angle_alpha   102.5
_cell_angle_beta   104.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaTa2
_chemical_formula_sum   'Na1 Ca1 Ta2'
_cell_volume   88.1
_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
  Ca  Ca1  1  0.0  0.46  0.34  1.0
  Ta  Ta2  1  0.0  0.24  0.53  1.0
  Ta  Ta3  1  0.0  0.67  0.16  1.0

Na Ca Ta Ta