data_Ta2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   18.96
_cell_angle_beta   18.96
_cell_angle_gamma   18.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2RuCl
_chemical_formula_sum   'Ta2 Ru1 Cl1'
_cell_volume   65.84
_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  Ta2  1  0.0  0.0  0.75  1.0
  Ta  Ta3  1  0.0  0.0  0.57  1.0
  Ru  Ru1  1  0.0  0.0  0.16  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ta2RuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.94
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   100.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2RuCl
_chemical_formula_sum   'Ta4 Ru2 Cl2'
_cell_volume   131.69
_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
  Ta  Ta0  2  0.0  0.0  0.25  1.0
  Ta  Ta1  2  0.0  0.0  0.43  1.0
  Ru  Ru2  2  0.0  0.0  0.84  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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