data_TaRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   4.28
_cell_angle_alpha   94.46
_cell_angle_beta   94.46
_cell_angle_gamma   27.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRuCl2
_chemical_formula_sum   'Ta1 Ru1 Cl2'
_cell_volume   85.62
_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
  Ta  Ta3  1  0.26  0.0  0.14  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.7  0.0  0.02  1.0
  Cl  Cl1  1  0.82  0.0  0.25  1.0

data_TaRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.28
_cell_length_c   6.62
_cell_angle_alpha   94.46
_cell_angle_beta   103.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRuCl2
_chemical_formula_sum   'Ta1 Ru1 Cl2'
_cell_volume   85.62
_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
  Ta  Ta0  1  0.0  0.14  0.26  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.02  0.7  1.0
  Cl  Cl3  1  0.0  0.25  0.82  1.0

Ta Ru Cl Cl
Ta Ru Cl Cl 0 1 o o o 1 3 - o o 1 2 - o o 2 3 o o o 