data_Be2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   25.75
_cell_angle_beta   25.75
_cell_angle_gamma   25.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2RuBr
_chemical_formula_sum   'Be2 Ru1 Br1'
_cell_volume   55.6
_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  0.85  1.0
  Be  Be1  1  0.0  0.0  0.27  1.0
  Ru  Ru3  1  0.0  0.0  0.06  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Be2RuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   3.09
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   104.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2RuBr
_chemical_formula_sum   'Be4 Ru2 Br2'
_cell_volume   111.19
_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  0.15  1.0
  Be  Be1  2  0.0  0.0  0.73  1.0
  Ru  Ru2  2  0.0  0.0  0.94  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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