data_CaRuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRuSe
_chemical_formula_sum   'Ca1 Ru1 Se1'
_cell_volume   65.49
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.2  0.2  0.2  1.0
  Se  Se2  1  0.6  0.6  0.6  1.0

data_CaRuSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaRuSe
_chemical_formula_sum   'Ca3 Ru3 Se3'
_cell_volume   196.48
_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  0.0  1.0
  Ru  Ru1  3  0.0  0.0  0.8  1.0
  Se  Se2  3  0.0  0.0  0.4  1.0

Ca Ru Se
Ca Ru Se 0 2 - - o 0 2 - o - 0 2 o - - 0 1 o o o 1 2 - o o 1 2 o - o 1 2 o o - 
CaRuSe crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to four equivalent Ru(1) and three equivalent Se(1) atoms. There is one shorter (2.21 Å) and three longer (3.01 Å) Ca(1)-Ru(1) bond lengths. All Ca(1)-Se(1) bond lengths are 2.72 Å. Ru(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1) and three equivalent Se(1) atoms. All Ru(1)-Se(1) bond lengths are 2.72 Å. Se(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ca(1) and three equivalent Ru(1) atoms.