data_NaTaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.5
_cell_angle_alpha   99.41
_cell_angle_beta   99.41
_cell_angle_gamma   42.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaBr2
_chemical_formula_sum   'Na1 Ta1 Br2'
_cell_volume   88.66
_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  0.0  1.0
  Ta  Ta3  1  0.63  0.0  0.2  1.0
  Br  Br0  1  0.08  0.0  0.87  1.0
  Br  Br1  1  0.18  0.0  0.53  1.0

data_NaTaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.51
_cell_length_c   6.5
_cell_angle_alpha   99.41
_cell_angle_beta   90.0
_cell_angle_gamma   111.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaBr2
_chemical_formula_sum   'Na1 Ta1 Br2'
_cell_volume   88.66
_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
  Ta  Ta1  1  0.0  0.37  0.8  1.0
  Br  Br2  1  0.0  0.82  0.47  1.0
  Br  Br3  1  0.0  0.92  0.13  1.0

Na Ta Br Br