data_BaSrMg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrMg4
_chemical_formula_sum   'Ba1 Sr1 Mg4'
_cell_volume   195.16
_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  0.3  0.3  0.3  1.0
  Sr  Sr5  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.45  0.45  0.75  1.0
  Mg  Mg2  1  0.45  0.75  0.45  1.0
  Mg  Mg3  1  0.75  0.45  0.45  1.0
  Mg  Mg4  1  0.75  0.75  0.75  1.0

data_BaSrMg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   15.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSrMg4
_chemical_formula_sum   'Ba3 Sr3 Mg12'
_cell_volume   585.47
_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  0.7  1.0
  Sr  Sr1  3  0.0  0.0  0.0  1.0
  Mg  Mg2  9  0.1  0.2  0.45  1.0
  Mg  Mg3  3  0.0  0.0  0.25  1.0

Ba Sr Mg Mg Mg Mg
Ba Sr Mg Mg Mg Mg 0 3 o - o 0 4 - o o 0 2 o o - 0 1 + o o 0 1 o + o 0 1 o o + 0 5 o o - 0 5 o - o 0 5 - o o 1 5 - - - 1 5 - - o 1 5 o - - 1 5 - o - 1 4 - - o 1 4 - o - 1 4 - o o 1 3 - - o 1 3 o - - 1 3 o - o 1 2 - o - 1 2 o - - 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o - o 2 5 - o o 3 4 o o o 3 5 o o o 3 5 o o - 3 5 - o o 4 5 o o o 4 5 o o - 4 5 o - o 
BaSrMg4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr(1), three equivalent Mg(1), and three equivalent Mg(2) atoms. All Ba(1)-Sr(1) bond lengths are 3.79 Å. All Ba(1)-Mg(1) bond lengths are 2.93 Å. All Ba(1)-Mg(2) bond lengths are 4.21 Å. Sr(1) is bonded in a 13-coordinate geometry to three equivalent Ba(1), four equivalent Mg(2), and six equivalent Mg(1) atoms. There is one shorter (3.91 Å) and three longer (4.01 Å) Sr(1)-Mg(2) bond lengths. All Sr(1)-Mg(1) bond lengths are 3.80 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(2) is bonded in a 10-coordinate geometry to three equivalent Ba(1), four equivalent Sr(1), and three equivalent Mg(1) atoms. All Mg(2)-Mg(1) bond lengths are 3.40 Å. In the second Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Sr(1), one Mg(2), and two equivalent Mg(1) atoms. Both Mg(1)-Mg(1) bond lengths are 1.96 Å.