data_Ba2TeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17
_cell_length_b   9.17
_cell_length_c   9.17
_cell_angle_alpha   29.31
_cell_angle_beta   29.31
_cell_angle_gamma   29.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TeRu
_chemical_formula_sum   'Ba2 Te1 Ru1'
_cell_volume   163.54
_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
  Ba  Ba0  1  0.0  0.0  0.14  1.0
  Ba  Ba1  1  0.0  0.0  0.45  1.0
  Te  Te3  1  0.0  0.0  0.88  1.0
  Ru  Ru2  1  0.0  0.0  1.0  1.0

data_Ba2TeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.04
_cell_length_b   4.64
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   106.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TeRu
_chemical_formula_sum   'Ba4 Te2 Ru2'
_cell_volume   327.08
_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
  Ba  Ba0  2  0.0  0.0  0.55  1.0
  Ba  Ba1  2  0.0  0.0  0.86  1.0
  Te  Te2  2  0.0  0.0  0.12  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Ba Ba Te Ru
Ba Ba Te Ru 0 3 o o - 0 1 o o o 2 3 o o o 