data_TlAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   5.57
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   105.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Se
_chemical_formula_sum   'Tl1 As2 Se1'
_cell_volume   107.4
_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
  Tl  Tl3  1  0.5  0.79  0.82  1.0
  As  As0  1  0.77  0.0  0.06  1.0
  As  As1  1  0.79  0.79  0.73  1.0
  Se  Se2  1  0.07  0.0  0.87  1.0

data_TlAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.57
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   105.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Se
_chemical_formula_sum   'Tl1 As2 Se1'
_cell_volume   107.4
_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
  Tl  Tl0  1  0.5  0.79  0.82  1.0
  As  As1  1  0.77  0.0  0.06  1.0
  As  As2  1  0.79  0.79  0.73  1.0
  Se  Se3  1  0.07  0.0  0.87  1.0

Tl As As Se
Tl As As Se 0 2 o o o 0 1 o + + 1 3 + o - 2 3 + + o 