data_BaCa2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Y
_chemical_formula_sum   'Ba1 Ca2 Y1'
_cell_volume   170.51
_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
  Ba  Ba0  1  0.4  0.4  0.4  1.0
  Ca  Ca1  1  0.6  0.6  0.6  1.0
  Ca  Ca2  1  0.2  0.2  0.2  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0

data_BaCa2Y
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCa2Y
_chemical_formula_sum   'Ba3 Ca6 Y3'
_cell_volume   511.54
_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
  Ba  Ba0  3  0.0  0.0  0.6  1.0
  Ca  Ca1  3  0.0  0.0  0.4  1.0
  Ca  Ca2  3  0.0  0.0  0.8  1.0
  Y  Y3  3  0.0  0.0  -0.0  1.0

Ba Ca Ca Y
Ba Ca Ca Y 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o + 
BaCa2Y crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to one Ca(2), four equivalent Ca(1), and three equivalent Y(1) atoms. The Ba(1)-Ca(2) bond length is 3.06 Å. There is one shorter (3.06 Å) and three longer (4.12 Å) Ba(1)-Ca(1) bond lengths. All Ba(1)-Y(1) bond lengths are 3.74 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to four equivalent Ba(1), three equivalent Ca(2), and three equivalent Y(1) atoms. All Ca(1)-Ca(2) bond lengths are 3.74 Å. All Ca(1)-Y(1) bond lengths are 3.73 Å. In the second Ca site, Ca(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ca(1), and four equivalent Y(1) atoms. There is one shorter (3.06 Å) and three longer (4.12 Å) Ca(2)-Y(1) bond lengths. Y(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Ca(1), and four equivalent Ca(2) atoms.