data_Tl2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   128.9
_cell_angle_beta   128.9
_cell_angle_gamma   75.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2RuCl
_chemical_formula_sum   'Tl2 Ru1 Cl1'
_cell_volume   97.1
_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  0.36  0.17  1.0
  Tl  Tl3  1  0.36  0.0  0.17  1.0
  Ru  Ru1  1  0.0  0.0  0.34  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Tl2RuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   127.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2RuCl
_chemical_formula_sum   'Tl4 Ru2 Cl2'
_cell_volume   194.2
_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  4  0.01  0.18  0.19  1.0
  Ru  Ru1  2  0.16  0.5  0.66  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Tl Tl Ru Cl