data_NaTaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88
_cell_length_b   7.61
_cell_length_c   3.13
_cell_angle_alpha   83.14
_cell_angle_beta   73.62
_cell_angle_gamma   23.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaBr
_chemical_formula_sum   'Na1 Ta1 Br1'
_cell_volume   66.1
_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  0.69  0.64  0.84  1.0
  Ta  Ta2  1  0.69  0.64  0.15  1.0
  Br  Br0  1  0.69  0.64  0.7  1.0

data_NaTaBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.38
_cell_length_b   14.85
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   122.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTaBr
_chemical_formula_sum   'Na2 Ta2 Br2'
_cell_volume   132.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.34  0.5  0.53  1.0
  Ta  Ta1  2  0.15  0.0  0.84  1.0
  Br  Br2  2  0.2  0.5  0.39  1.0

Na Ta Br
Na Ta Br 0 2 o o o 0 1 o o + 