data_BaCaMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.63
_cell_length_b   11.63
_cell_length_c   11.63
_cell_angle_alpha   19.14
_cell_angle_beta   19.14
_cell_angle_gamma   19.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaMg2
_chemical_formula_sum   'Ba1 Ca1 Mg2'
_cell_volume   147.96
_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  0.0  0.0  0.13  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.0  0.72  1.0
  Mg  Mg3  1  0.0  0.0  0.53  1.0

data_BaCaMg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   3.87
_cell_length_c   11.63
_cell_angle_alpha   90.0
_cell_angle_beta   101.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaMg2
_chemical_formula_sum   'Ba2 Ca2 Mg4'
_cell_volume   295.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.87  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Mg  Mg2  2  0.0  0.0  0.28  1.0
  Mg  Mg3  2  0.0  0.0  0.47  1.0

Ba Ca Mg Mg
BaCaMg2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaCaMg2 clusters. Ba(1) is bonded in a single-bond geometry to one Ca(1) atom. The Ba(1)-Ca(1) bond length is 1.47 Å. Ca(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Mg(1) atom. The Ca(1)-Mg(1) bond length is 3.21 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a linear geometry to one Ca(1) and one Mg(2) atom. The Mg(1)-Mg(2) bond length is 2.28 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(1) atom.