data_Ni2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   147.77
_cell_angle_beta   128.3
_cell_angle_gamma   62.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2RuCl
_chemical_formula_sum   'Ni2 Ru1 Cl1'
_cell_volume   51.94
_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
  Ni  Ni1  1  0.39  0.0  0.05  1.0
  Ni  Ni2  1  0.0  0.18  0.24  1.0
  Ru  Ru3  1  0.0  0.0  0.28  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ni2RuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.36
_cell_length_c   5.0
_cell_angle_alpha   115.85
_cell_angle_beta   106.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2RuCl
_chemical_formula_sum   'Ni2 Ru1 Cl1'
_cell_volume   51.94
_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
  Ni  Ni0  1  0.0  0.05  0.66  1.0
  Ni  Ni1  1  0.82  0.06  0.06  1.0
  Ru  Ru2  1  0.0  0.28  0.28  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ni Ni Ru Cl