data_B2AsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   133.75
_cell_angle_beta   133.75
_cell_angle_gamma   67.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsRu
_chemical_formula_sum   'B2 As1 Ru1'
_cell_volume   44.26
_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
  B  B1  1  0.0  0.74  0.84  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.67  1.0
  Ru  Ru3  1  0.74  0.0  0.84  1.0

data_B2AsRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   4.42
_cell_angle_alpha   113.13
_cell_angle_beta   113.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsRu
_chemical_formula_sum   'B2 As1 Ru1'
_cell_volume   44.26
_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
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.1  0.84  0.1  1.0
  As  As2  1  0.67  0.67  0.67  1.0
  Ru  Ru3  1  0.84  0.1  0.1  1.0

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