data_Ca2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuCl
_chemical_formula_sum   'Ca2 Ru1 Cl1'
_cell_volume   91.76
_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
  Ca  Ca0  1  0.79  0.79  0.79  1.0
  Ca  Ca1  1  0.37  0.37  0.37  1.0
  Ru  Ru3  1  0.58  0.58  0.58  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2RuCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2RuCl
_chemical_formula_sum   'Ca6 Ru3 Cl3'
_cell_volume   275.29
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ca  Ca0  3  0.0  0.0  0.21  1.0
  Ca  Ca1  3  0.0  0.0  0.63  1.0
  Ru  Ru2  3  0.0  0.0  0.42  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Ca Ca Ru Cl
Ca2RuCl is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted linear geometry to one Ru(1) and four equivalent Cl(1) atoms. The Ca(1)-Ru(1) bond length is 2.60 Å. There is one shorter (2.60 Å) and three longer (3.30 Å) Ca(1)-Cl(1) bond lengths. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one Ru(1) and three equivalent Cl(1) atoms. The Ca(2)-Ru(1) bond length is 2.60 Å. All Ca(2)-Cl(1) bond lengths are 2.96 Å. Ru(1) is bonded in a distorted linear geometry to one Ca(1), one Ca(2), and three equivalent Cl(1) atoms. All Ru(1)-Cl(1) bond lengths are 3.11 Å. Cl(1) is bonded in a 10-coordinate geometry to three equivalent Ca(2), four equivalent Ca(1), and three equivalent Ru(1) atoms.