data_Ba2AsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   125.7
_cell_angle_beta   125.7
_cell_angle_gamma   80.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AsRu
_chemical_formula_sum   'Ba2 As1 Ru1'
_cell_volume   108.29
_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  Ba1  1  0.53  0.0  0.12  1.0
  Ba  Ba2  1  0.0  0.0  0.23  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.53  0.12  1.0

data_Ba2AsRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.54
_cell_angle_alpha   117.15
_cell_angle_beta   117.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AsRu
_chemical_formula_sum   'Ba2 As1 Ru1'
_cell_volume   108.29
_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  0.12  0.59  0.59  1.0
  Ba  Ba1  1  0.23  0.23  0.23  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.59  0.12  0.59  1.0

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