data_BeRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.58
_cell_length_b   11.58
_cell_length_c   11.58
_cell_angle_alpha   14.96
_cell_angle_beta   14.96
_cell_angle_gamma   14.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRuCl2
_chemical_formula_sum   'Be1 Ru1 Cl2'
_cell_volume   90.03
_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  0.0  0.17  1.0
  Cl  Cl1  1  0.0  0.0  0.14  1.0
  Cl  Cl2  1  0.0  0.0  0.19  1.0

data_BeRuCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   3.01
_cell_length_c   11.58
_cell_angle_alpha   90.0
_cell_angle_beta   98.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeRuCl2
_chemical_formula_sum   'Be2 Ru2 Cl4'
_cell_volume   180.05
_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  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.83  1.0
  Cl  Cl2  2  0.0  0.0  0.81  1.0
  Cl  Cl3  2  0.0  0.0  0.86  1.0

Be Ru Cl Cl
Be Ru Cl Cl 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 