data_NaZrTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   2.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrTa2
_chemical_formula_sum   'Na1 Zr1 Ta2'
_cell_volume   82.13
_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
  Zr  Zr3  1  0.97  0.0  0.0  1.0
  Ta  Ta1  1  0.48  0.57  0.35  1.0
  Ta  Ta2  1  0.48  0.43  0.35  1.0

data_NaZrTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   119.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrTa2
_chemical_formula_sum   'Na1 Zr1 Ta2'
_cell_volume   82.13
_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
  Zr  Zr1  1  0.0  0.97  0.0  1.0
  Ta  Ta2  1  0.35  0.48  0.43  1.0
  Ta  Ta3  1  0.35  0.48  0.57  1.0

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