data_Cs2DyMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2DyMg
_chemical_formula_sum   'Cs2 Dy1 Mg1'
_cell_volume   216.25
_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
  Cs  Cs0  1  0.15  0.15  0.15  1.0
  Cs  Cs1  1  0.38  0.38  0.38  1.0
  Dy  Dy2  1  0.76  0.76  0.76  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_Cs2DyMg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   16.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2DyMg
_chemical_formula_sum   'Cs6 Dy3 Mg3'
_cell_volume   648.74
_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
  Cs  Cs0  3  0.0  0.0  0.62  1.0
  Cs  Cs1  3  0.0  0.0  0.85  1.0
  Dy  Dy2  3  0.0  0.0  0.24  1.0
  Mg  Mg3  3  0.0  0.0  0.0  1.0

Cs Cs Dy Mg
Cs Cs Dy Mg 0 3 o o o 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
Cs2MgDy crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a single-bond geometry to one Cs(2), one Mg(1), and three equivalent Dy(1) atoms. The Cs(1)-Cs(2) bond length is 3.89 Å. The Cs(1)-Mg(1) bond length is 2.41 Å. All Cs(1)-Dy(1) bond lengths are 3.97 Å. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Cs(1), three equivalent Mg(1), and three equivalent Dy(1) atoms. All Cs(2)-Mg(1) bond lengths are 3.97 Å. All Cs(2)-Dy(1) bond lengths are 3.97 Å. Mg(1) is bonded in a single-bond geometry to one Cs(1), three equivalent Cs(2), and one Dy(1) atom. The Mg(1)-Dy(1) bond length is 3.89 Å. Dy(1) is bonded to three equivalent Cs(1), three equivalent Cs(2), and one Mg(1) atom to form edge-sharing DyCs6Mg hexagonal pyramids.