data_NaTeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTeBr
_chemical_formula_sum   'Na1 Te1 Br1'
_cell_volume   84.29
_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  0.84  1.0
  Te  Te2  1  0.6  0.5  0.31  1.0
  Br  Br0  1  1.0  0.0  0.44  1.0

data_NaTeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTeBr
_chemical_formula_sum   'Na1 Te1 Br1'
_cell_volume   84.29
_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  0.84  0.0  0.0  1.0
  Te  Te1  1  0.31  0.6  0.5  1.0
  Br  Br2  1  0.44  1.0  0.0  1.0

Na Te Br
Na Te Br 0 2 - o o 0 1 - - + 0 1 - - o 1 2 - o o 1 2 o + o 