data_Na2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   5.56
_cell_angle_alpha   92.33
_cell_angle_beta   92.33
_cell_angle_gamma   28.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TeSe
_chemical_formula_sum   'Na2 Te1 Se1'
_cell_volume   104.06
_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  0.02  0.0  0.63  1.0
  Na  Na1  1  0.09  0.0  0.54  1.0
  Te  Te3  1  0.02  0.0  0.75  1.0
  Se  Se2  1  0.86  0.0  0.42  1.0

data_Na2TeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.56
_cell_length_c   6.26
_cell_angle_alpha   92.33
_cell_angle_beta   104.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TeSe
_chemical_formula_sum   'Na2 Te1 Se1'
_cell_volume   104.06
_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  0.54  0.09  1.0
  Na  Na1  1  0.0  0.63  0.02  1.0
  Te  Te2  1  0.0  0.75  0.02  1.0
  Se  Se3  1  0.0  0.42  0.86  1.0

Na Na Te Se
Na Na Te Se 0 1 o o o 0 2 o o o 0 3 - o o 1 3 - o o 