data_ZrTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   6.17
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Se
_chemical_formula_sum   'Zr1 Tl2 Se1'
_cell_volume   102.42
_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  0.78  0.0  0.31  1.0
  Tl  Tl1  1  0.89  0.08  0.16  1.0
  Tl  Tl2  1  0.67  0.08  0.45  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_ZrTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.61
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Se
_chemical_formula_sum   'Zr1 Tl2 Se1'
_cell_volume   102.42
_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  0.22  0.69  0.0  1.0
  Tl  Tl1  1  0.11  0.84  0.92  1.0
  Tl  Tl2  1  0.33  0.55  0.92  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Zr Tl Tl Se