data_ZrTlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   2.94
_cell_angle_alpha   101.48
_cell_angle_beta   101.48
_cell_angle_gamma   112.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlFe2
_chemical_formula_sum   'Zr1 Tl1 Fe2'
_cell_volume   70.44
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.92  0.0  0.0  1.0
  Fe  Fe0  1  0.93  0.19  0.37  1.0
  Fe  Fe1  1  0.93  0.81  0.37  1.0

data_ZrTlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   112.59
_cell_angle_beta   101.48
_cell_angle_gamma   101.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlFe2
_chemical_formula_sum   'Zr1 Tl1 Fe2'
_cell_volume   70.44
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.92  0.0  1.0
  Fe  Fe2  1  0.37  0.93  0.19  1.0
  Fe  Fe3  1  0.37  0.93  0.81  1.0

Zr Tl Fe Fe