data_ZrTlOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlOs2
_chemical_formula_sum   'Zr1 Tl1 Os2'
_cell_volume   73.71
_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  0.0  0.0  0.59  1.0
  Os  Os0  1  0.62  0.0  0.14  1.0
  Os  Os1  1  0.62  0.0  0.03  1.0

data_ZrTlOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlOs2
_chemical_formula_sum   'Zr1 Tl1 Os2'
_cell_volume   73.71
_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  0.0  0.59  1.0
  Os  Os2  1  0.62  0.0  0.03  1.0
  Os  Os3  1  0.62  0.0  0.14  1.0

Zr Tl Os Os
Zr Tl Os Os 0 3 - o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 o o o 