data_TlFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   136.22
_cell_angle_beta   136.22
_cell_angle_gamma   63.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2As
_chemical_formula_sum   'Tl1 Fe2 As1'
_cell_volume   66.2
_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  0.94  0.0  0.21  1.0
  Fe  Fe1  1  0.0  0.94  0.21  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.41  1.0

data_TlFe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   5.19
_cell_angle_alpha   111.89
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2As
_chemical_formula_sum   'Tl1 Fe2 As1'
_cell_volume   66.2
_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  0.21  0.27  0.27  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.27  0.21  0.27  1.0
  As  As3  1  0.41  0.41  0.41  1.0

Tl Fe Fe As