data_TlFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeAs2
_chemical_formula_sum   'Tl1 Fe1 As2'
_cell_volume   81.1
_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  0.8  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.4  0.03  0.84  1.0
  As  As1  1  0.4  0.97  0.84  1.0

data_TlFeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   109.33
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeAs2
_chemical_formula_sum   'Tl1 Fe1 As2'
_cell_volume   81.1
_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  0.0  0.8  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.84  0.4  0.97  1.0
  As  As3  1  0.84  0.4  0.03  1.0

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