data_Be2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.09
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   103.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2RuBr
_chemical_formula_sum   'Be2 Ru1 Br1'
_cell_volume   54.95
_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  0.86  0.55  0.88  1.0
  Be  Be1  1  0.84  0.55  0.84  1.0
  Ru  Ru3  1  0.3  0.0  0.86  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Be2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.11
_cell_length_c   5.89
_cell_angle_alpha   103.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2RuBr
_chemical_formula_sum   'Be2 Ru1 Br1'
_cell_volume   54.95
_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  0.45  0.14  0.12  1.0
  Be  Be1  1  0.45  0.16  0.16  1.0
  Ru  Ru2  1  0.0  0.7  0.14  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Be Be Ru Br
Be Be Ru Br 0 1 o o o 0 3 + + + 1 3 + + + 2 3 o o + 