data_Mo2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.02
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2RuCl
_chemical_formula_sum   'Mo2 Ru1 Cl1'
_cell_volume   64.33
_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
  Mo  Mo1  1  0.44  0.01  0.57  1.0
  Mo  Mo2  1  0.44  0.01  0.97  1.0
  Ru  Ru3  1  0.0  0.0  0.77  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mo2RuCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.89
_cell_length_b   4.02
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mo2RuCl
_chemical_formula_sum   'Mo2 Ru1 Cl1'
_cell_volume   64.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mo  Mo0  1  0.44  0.0  0.57  1.0
  Mo  Mo1  1  0.44  0.0  0.97  1.0
  Ru  Ru2  1  0.0  0.0  0.77  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Mo Mo Ru Cl