data_Na2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   143.51
_cell_angle_beta   108.27
_cell_angle_gamma   83.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TeBr
_chemical_formula_sum   'Na2 Te1 Br1'
_cell_volume   125.89
_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  0.59  0.57  1.0
  Na  Na2  1  0.92  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.58  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Na2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   71.73
_cell_angle_beta   71.76
_cell_angle_gamma   71.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TeBr
_chemical_formula_sum   'Na2 Te1 Br1'
_cell_volume   125.89
_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  0.09  0.92  1.0  1.0
  Na  Na1  1  0.57  0.0  0.01  1.0
  Te  Te2  1  0.58  0.0  0.42  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Na Na Te Br
Na Na Te Br 0 3 o + + 0 1 - + + 0 2 o + o 1 3 + o o 1 2 + o - 2 3 o o + 