data_TlFe2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Te
_chemical_formula_sum   'Tl1 Fe2 Te1'
_cell_volume   74.62
_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  0.0  0.0  0.45  1.0
  Fe  Fe0  1  0.29  0.0  0.54  1.0
  Fe  Fe1  1  0.29  0.0  0.36  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

data_TlFe2Te
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlFe2Te
_chemical_formula_sum   'Tl1 Fe2 Te1'
_cell_volume   74.66
_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  0.0  0.0  0.45  1.0
  Fe  Fe1  1  0.29  0.0  0.36  1.0
  Fe  Fe2  1  0.29  0.0  0.54  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Tl Fe Fe Te
Tl Fe Fe Te 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o + 2 3 + o o 2 3 o o o 3 3 o + o 3 3 + o o 