data_Ba2CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   10.23
_cell_angle_alpha   21.11
_cell_angle_beta   21.11
_cell_angle_gamma   21.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrRu
_chemical_formula_sum   'Ba2 Cr1 Ru1'
_cell_volume   121.7
_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  0.73  1.0
  Ba  Ba1  1  0.0  0.0  0.27  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  1.0  1.0

data_Ba2CrRu
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.49
_cell_length_b   3.75
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   102.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Ba2CrRu
_chemical_formula_sum   'Ba4 Cr2 Ru2'
_cell_volume   243.4
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.0  0.0  0.27  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

Ba Ba Cr Ru 0 2 o o + 0 3 o o o 1 2 o o o 1 3 o o - 2 3 o o - 