data_MnRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   143.9
_cell_angle_beta   143.9
_cell_angle_gamma   51.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRuCl2
_chemical_formula_sum   'Mn1 Ru1 Cl2'
_cell_volume   60.64
_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
  Mn  Mn2  1  0.0  0.0  0.03  1.0
  Ru  Ru3  1  0.74  0.0  0.52  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.74  0.52  1.0

data_MnRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   5.6
_cell_angle_alpha   108.05
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRuCl2
_chemical_formula_sum   'Mn1 Ru1 Cl2'
_cell_volume   60.64
_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
  Mn  Mn0  1  0.03  0.03  0.03  1.0
  Ru  Ru1  1  0.52  0.78  0.78  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.78  0.52  0.78  1.0

Mn Ru Cl Cl