data_Be2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   5.6
_cell_angle_alpha   95.71
_cell_angle_beta   95.71
_cell_angle_gamma   45.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2RuCl
_chemical_formula_sum   'Be2 Ru1 Cl1'
_cell_volume   59.11
_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  0.83  0.0  0.0  1.0
  Be  Be1  1  0.79  0.0  0.85  1.0
  Ru  Ru3  1  0.15  0.0  0.77  1.0
  Cl  Cl2  1  0.09  0.0  0.73  1.0

data_Be2RuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   3.85
_cell_length_c   5.6
_cell_angle_alpha   95.71
_cell_angle_beta   90.0
_cell_angle_gamma   112.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2RuCl
_chemical_formula_sum   'Be2 Ru1 Cl1'
_cell_volume   59.11
_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  0.17  1.0  1.0
  Be  Be1  1  0.0  0.21  0.15  1.0
  Ru  Ru2  1  0.0  0.85  0.23  1.0
  Cl  Cl3  1  0.0  0.91  0.27  1.0

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