data_BaCrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   6.46
_cell_angle_alpha   109.06
_cell_angle_beta   109.06
_cell_angle_gamma   58.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrRu2
_chemical_formula_sum   'Ba1 Cr1 Ru2'
_cell_volume   93.43
_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  0.5  0.0  0.99  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.05  0.0  0.55  1.0
  Ru  Ru3  1  0.95  0.0  0.44  1.0

data_BaCrRu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.2
_cell_length_b   4.27
_cell_length_c   6.46
_cell_angle_alpha   109.06
_cell_angle_beta   90.0
_cell_angle_gamma   119.49
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaCrRu2
_chemical_formula_sum   'Ba1 Cr1 Ru2'
_cell_volume   93.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.5  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.0  0.05  0.55  1.0

Ba Cr Ru Ru