data_Te2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2AuSe
_chemical_formula_sum   'Te2 Au1 Se1'
_cell_volume   102.19
_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  Te2  1  0.09  0.09  0.0  1.0
  Te  Te3  1  0.0  0.0  0.92  1.0
  Au  Au0  1  0.09  0.09  0.92  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Te2AuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Te2AuSe
_chemical_formula_sum   'Te4 Au2 Se2'
_cell_volume   204.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.92  1.0
  Te  Te1  2  0.09  0.0  0.0  1.0
  Au  Au2  2  0.09  0.0  0.92  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

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