data_Mg2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   132.54
_cell_angle_beta   132.54
_cell_angle_gamma   69.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2RuCl
_chemical_formula_sum   'Mg2 Ru1 Cl1'
_cell_volume   69.69
_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
  Mg  Mg1  1  0.04  0.0  0.09  1.0
  Mg  Mg2  1  0.0  0.04  0.09  1.0
  Ru  Ru3  1  0.0  0.0  0.17  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mg2RuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   124.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2RuCl
_chemical_formula_sum   'Mg4 Ru2 Cl2'
_cell_volume   139.37
_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
  Mg  Mg0  4  0.43  0.48  0.96  1.0
  Ru  Ru1  2  0.33  0.5  0.83  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Mg Mg Ru Cl