data_CaTl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Ru
_chemical_formula_sum   'Ca1 Tl2 Ru1'
_cell_volume   98.78
_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
  Ca  Ca0  1  0.0  0.0  0.37  1.0
  Tl  Tl2  1  0.0  0.0  0.49  1.0
  Tl  Tl3  1  0.76  0.76  0.83  1.0
  Ru  Ru1  1  0.76  0.76  0.18  1.0

data_CaTl2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTl2Ru
_chemical_formula_sum   'Ca2 Tl4 Ru2'
_cell_volume   197.55
_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
  Ca  Ca0  2  0.0  0.0  0.37  1.0
  Tl  Tl1  2  0.0  0.0  0.49  1.0
  Tl  Tl2  2  0.26  0.5  0.83  1.0
  Ru  Ru3  2  0.26  0.5  0.18  1.0

Ca Tl Tl Ru
Ca Tl Tl Ru 0 1 o o o 0 3 - - o 1 2 - - o 2 2 + o o 2 2 o + o 2 3 o o + 