data_NaTaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaBr
_chemical_formula_sum   'Na1 Ta1 Br1'
_cell_volume   62.84
_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
  Ta  Ta2  1  0.39  0.38  0.59  1.0
  Br  Br0  1  1.0  0.76  0.59  1.0

data_NaTaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaBr
_chemical_formula_sum   'Na1 Ta1 Br1'
_cell_volume   62.84
_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  0.59  0.39  0.38  1.0
  Br  Br2  1  0.59  1.0  0.76  1.0

Na Ta Br
NaTaBr crystallizes in the triclinic P1 space group. Na(1) is bonded in a 2-coordinate geometry to two equivalent Ta(1) and two equivalent Br(1) atoms. There is one shorter (2.24 Å) and one longer (2.62 Å) Na(1)-Ta(1) bond length. There is one shorter (1.74 Å) and one longer (2.22 Å) Na(1)-Br(1) bond length. Ta(1) is bonded in a 5-coordinate geometry to two equivalent Na(1) and three equivalent Br(1) atoms. There are a spread of Ta(1)-Br(1) bond distances ranging from 2.56-3.16 Å. Br(1) is bonded in a 5-coordinate geometry to two equivalent Na(1) and three equivalent Ta(1) atoms.