data_BeFeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   146.5
_cell_angle_beta   146.5
_cell_angle_gamma   48.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeRu
_chemical_formula_sum   'Be1 Fe1 Ru1'
_cell_volume   31.92
_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
  Be  Be0  1  0.0  0.0  0.55  1.0
  Fe  Fe1  1  0.0  0.0  0.98  1.0
  Ru  Ru2  1  0.0  0.0  0.71  1.0

data_BeFeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeFeRu
_chemical_formula_sum   'Be2 Fe2 Ru2'
_cell_volume   63.84
_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
  Be  Be0  2  0.0  0.0  0.45  1.0
  Fe  Fe1  2  0.0  0.0  0.02  1.0
  Ru  Ru2  2  0.0  0.0  0.29  1.0

Be Fe Ru
Be Fe Ru 0 2 o o o 1 2 o o o 