data_TeAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAuSe2
_chemical_formula_sum   'Te1 Au1 Se2'
_cell_volume   93.97
_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
  Te  Te3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.84  0.0  0.0  1.0
  Se  Se1  1  0.84  0.92  0.05  1.0
  Se  Se2  1  0.84  0.08  0.05  1.0

data_TeAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   109.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAuSe2
_chemical_formula_sum   'Te1 Au1 Se2'
_cell_volume   93.97
_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
  Te  Te0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  -0.0  0.84  0.0  1.0
  Se  Se2  1  0.05  0.84  0.08  1.0
  Se  Se3  1  0.05  0.84  0.92  1.0

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