data_TlFeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   153.87
_cell_angle_beta   153.87
_cell_angle_gamma   37.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeCl
_chemical_formula_sum   'Tl1 Fe1 Cl1'
_cell_volume   66.46
_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  Tl2  1  0.0  0.0  0.18  1.0
  Fe  Fe1  1  0.0  0.0  0.78  1.0
  Cl  Cl0  1  0.0  0.0  0.58  1.0

data_TlFeCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFeCl
_chemical_formula_sum   'Tl2 Fe2 Cl2'
_cell_volume   132.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.82  1.0
  Fe  Fe1  2  0.0  0.0  0.22  1.0
  Cl  Cl2  2  0.0  0.0  0.42  1.0

Tl Fe Cl
Tl Fe Cl 0 0 + o + 0 0 o + + 0 1 o o - 0 2 o o o 1 2 o o o 