data_Na2TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   5.71
_cell_angle_alpha   113.23
_cell_angle_beta   113.23
_cell_angle_gamma   27.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaBr
_chemical_formula_sum   'Na2 Ta1 Br1'
_cell_volume   104.79
_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  0.34  0.0  0.25  1.0
  Na  Na2  1  0.25  0.0  0.71  1.0
  Ta  Ta3  1  0.79  0.0  0.52  1.0
  Br  Br0  1  0.45  0.0  0.36  1.0

data_Na2TaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.71
_cell_length_c   6.62
_cell_angle_alpha   113.23
_cell_angle_beta   103.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaBr
_chemical_formula_sum   'Na2 Ta1 Br1'
_cell_volume   104.79
_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  0.25  0.34  1.0
  Na  Na1  1  0.0  0.71  0.25  1.0
  Ta  Ta2  1  0.0  0.52  0.79  1.0
  Br  Br3  1  0.0  0.36  0.45  1.0

Na Na Ta Br