data_TlFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2As
_chemical_formula_sum   'Tl1 Fe2 As1'
_cell_volume   72.45
_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  0.11  0.0  0.39  1.0
  Fe  Fe1  1  0.11  0.0  0.69  1.0
  Fe  Fe2  1  0.0  0.0  0.42  1.0
  As  As0  1  0.0  0.0  0.15  1.0

data_TlFe2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlFe2As
_chemical_formula_sum   'Tl1 Fe2 As1'
_cell_volume   72.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.11  0.0  0.39  1.0
  Fe  Fe1  1  0.0  0.0  0.42  1.0
  Fe  Fe2  1  0.11  0.0  0.69  1.0
  As  As3  1  0.0  0.0  0.15  1.0

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