data_TeAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   4.75
_cell_angle_alpha   108.27
_cell_angle_beta   108.27
_cell_angle_gamma   111.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Se
_chemical_formula_sum   'Te1 As2 Se1'
_cell_volume   95.27
_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  0.88  0.0  0.0  1.0
  As  As0  1  0.12  0.91  0.98  1.0
  As  As1  1  0.12  0.09  0.98  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TeAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   5.04
_cell_length_c   5.08
_cell_angle_alpha   110.55
_cell_angle_beta   108.27
_cell_angle_gamma   108.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Se
_chemical_formula_sum   'Te1 As2 Se1'
_cell_volume   95.27
_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  0.88  1.0
  As  As1  1  0.07  0.09  0.22  1.0
  As  As2  1  0.88  0.91  0.03  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Te As As Se
Te As As Se 0 3 + o o 1 2 o + o 1 3 o + + 2 3 o o + 