data_TeRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   131.89
_cell_angle_beta   131.89
_cell_angle_gamma   70.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuCl2
_chemical_formula_sum   'Te1 Ru1 Cl2'
_cell_volume   84.32
_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
  Te  Te3  1  0.0  0.0  0.39  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.19  0.2  1.0
  Cl  Cl1  1  0.19  0.0  0.2  1.0

data_TeRuCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   125.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TeRuCl2
_chemical_formula_sum   'Te2 Ru2 Cl4'
_cell_volume   168.65
_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
  Te  Te0  2  0.11  0.5  0.61  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  4  0.4  0.4  0.99  1.0

Te Ru Cl Cl
Te Ru Cl Cl 0 2 o o o 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 