data_Na2TaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   5.39
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   105.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaAs
_chemical_formula_sum   'Na2 Ta1 As1'
_cell_volume   81.16
_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  0.58  0.7  0.82  1.0
  Na  Na2  1  0.96  0.7  0.25  1.0
  Ta  Ta3  1  0.29  0.0  0.53  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Na2TaAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.27
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaAs
_chemical_formula_sum   'Na2 Ta1 As1'
_cell_volume   81.16
_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  0.04  0.75  0.3  1.0
  Na  Na1  1  0.42  0.18  0.3  1.0
  Ta  Ta2  1  0.71  0.47  0.0  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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