data_Fe2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37
_cell_length_b   8.37
_cell_length_c   8.37
_cell_angle_alpha   21.13
_cell_angle_beta   21.13
_cell_angle_gamma   21.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BiRu
_chemical_formula_sum   'Fe2 Bi1 Ru1'
_cell_volume   66.73
_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
  Fe  Fe1  1  0.0  0.0  0.31  1.0
  Fe  Fe2  1  0.0  0.0  0.37  1.0
  Bi  Bi0  1  0.0  0.0  0.14  1.0
  Ru  Ru3  1  0.0  0.0  0.99  1.0

data_Fe2BiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   102.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2BiRu
_chemical_formula_sum   'Fe4 Bi2 Ru2'
_cell_volume   133.47
_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
  Fe  Fe0  2  0.0  0.0  0.63  1.0
  Fe  Fe1  2  0.0  0.0  0.69  1.0
  Bi  Bi2  2  0.0  0.0  0.86  1.0
  Ru  Ru3  2  0.0  0.0  0.01  1.0

Fe Fe Bi Ru
Fe Fe Bi Ru 0 1 o o o 0 2 o o o 2 3 o o - 