data_BaY4Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY4Mg
_chemical_formula_sum   'Ba1 Y4 Mg1'
_cell_volume   218.84
_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  0.17  0.17  0.17  1.0
  Y  Y2  1  0.99  0.99  0.57  1.0
  Y  Y3  1  0.99  0.57  0.99  1.0
  Y  Y4  1  0.57  0.99  0.99  1.0
  Y  Y5  1  0.57  0.57  0.57  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0

data_BaY4Mg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   16.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaY4Mg
_chemical_formula_sum   'Ba3 Y12 Mg3'
_cell_volume   656.53
_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  0.83  1.0
  Y  Y1  9  0.19  0.39  0.81  1.0
  Y  Y2  3  0.0  0.0  0.43  1.0
  Mg  Mg3  3  0.0  0.0  0.0  1.0

Ba Y Y Y Y Mg
BaMgY4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a trigonal pyramidal geometry to one Mg(1) and three equivalent Y(1) atoms. The Ba(1)-Mg(1) bond length is 2.89 Å. All Ba(1)-Y(1) bond lengths are 2.28 Å. Mg(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Y(1) atoms. All Mg(1)-Y(1) bond lengths are 2.94 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted single-bond geometry to one Ba(1), one Mg(1), and two equivalent Y(2) atoms. Both Y(1)-Y(2) bond lengths are 3.51 Å. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to six equivalent Y(1) atoms.