data_NaTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   153.7
_cell_angle_beta   141.4
_cell_angle_gamma   47.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa2Br
_chemical_formula_sum   'Na1 Ta2 Br1'
_cell_volume   85.16
_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  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.23  0.63  1.0
  Ta  Ta3  1  0.54  0.0  0.56  1.0
  Br  Br0  1  0.0  0.0  0.19  1.0

data_NaTa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.47
_cell_length_c   6.76
_cell_angle_alpha   109.3
_cell_angle_beta   103.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa2Br
_chemical_formula_sum   'Na1 Ta2 Br1'
_cell_volume   85.16
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.37  0.6  0.6  1.0
  Ta  Ta2  1  0.98  0.44  0.98  1.0
  Br  Br3  1  0.81  0.81  0.81  1.0

Na Ta Ta Br
Na Ta Ta Br 0 3 o o o 0 2 o o o 0 2 - o - 1 3 o o o 2 3 o o o 