data_NaTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   140.43
_cell_angle_beta   140.43
_cell_angle_gamma   57.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTeSe2
_chemical_formula_sum   'Na1 Te1 Se2'
_cell_volume   96.71
_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
  Te  Te3  1  0.0  0.1  0.73  1.0
  Se  Se1  1  0.1  0.0  0.73  1.0
  Se  Se2  1  0.0  0.0  0.46  1.0

data_NaTeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   6.22
_cell_angle_alpha   109.79
_cell_angle_beta   109.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTeSe2
_chemical_formula_sum   'Na1 Te1 Se2'
_cell_volume   96.71
_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
  Te  Te1  1  0.38  0.1  0.38  1.0
  Se  Se2  1  0.27  0.0  0.38  1.0
  Se  Se3  1  0.54  0.0  0.54  1.0

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