data_MgRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   3.65
_cell_angle_alpha   101.06
_cell_angle_beta   101.06
_cell_angle_gamma   24.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRuCl2
_chemical_formula_sum   'Mg1 Ru1 Cl2'
_cell_volume   77.39
_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  Mg2  1  0.38  0.0  0.02  1.0
  Ru  Ru3  1  0.54  0.0  0.51  1.0
  Cl  Cl0  1  0.88  0.0  0.57  1.0
  Cl  Cl1  1  0.39  0.0  0.83  1.0

data_MgRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.65
_cell_length_c   7.16
_cell_angle_alpha   101.06
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRuCl2
_chemical_formula_sum   'Mg1 Ru1 Cl2'
_cell_volume   77.39
_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  Mg0  1  0.0  0.02  0.38  1.0
  Ru  Ru1  1  0.0  0.51  0.54  1.0
  Cl  Cl2  1  0.0  0.57  0.88  1.0
  Cl  Cl3  1  0.0  0.83  0.39  1.0

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