data_BeRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   147.3
_cell_angle_beta   147.3
_cell_angle_gamma   46.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRuBr2
_chemical_formula_sum   'Be1 Ru1 Br2'
_cell_volume   74.78
_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  0.0  1.0
  Ru  Ru3  1  0.0  0.79  0.92  1.0
  Br  Br1  1  0.79  0.0  0.92  1.0
  Br  Br2  1  0.0  0.0  0.83  1.0

data_BeRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   6.36
_cell_angle_alpha   106.35
_cell_angle_beta   106.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRuBr2
_chemical_formula_sum   'Be1 Ru1 Br2'
_cell_volume   74.78
_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  0.0  1.0
  Ru  Ru1  1  0.87  0.79  0.87  1.0
  Br  Br2  1  0.08  0.0  0.87  1.0
  Br  Br3  1  0.17  0.0  0.17  1.0

Be Ru Br Br