data_CaMg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   101.4
_cell_angle_beta   101.4
_cell_angle_gamma   127.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg4
_chemical_formula_sum   'Ca1 Mg4'
_cell_volume   130.66
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.06  0.42  0.0  1.0
  Mg  Mg2  1  0.54  0.18  0.52  1.0
  Mg  Mg3  1  0.18  0.46  0.52  1.0
  Mg  Mg4  1  0.42  0.13  0.0  1.0

data_CaMg4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   78.6
_cell_angle_beta   63.6
_cell_angle_gamma   63.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg4
_chemical_formula_sum   'Ca1 Mg4'
_cell_volume   130.66
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.13  -0.0  0.29  1.0
  Mg  Mg2  1  0.42  -0.0  0.64  1.0
  Mg  Mg3  1  0.65  0.52  0.36  1.0
  Mg  Mg4  1  0.94  0.52  0.71  1.0

Ca Mg Mg Mg Mg
CaMg4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted water-like geometry to one Mg(1), one Mg(4), two equivalent Mg(2), and two equivalent Mg(3) atoms. The Ca(1)-Mg(1) bond length is 2.20 Å. The Ca(1)-Mg(4) bond length is 2.02 Å. There is one shorter (3.27 Å) and one longer (3.66 Å) Ca(1)-Mg(2) bond length. There is one shorter (3.06 Å) and one longer (3.60 Å) Ca(1)-Mg(3) bond length. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Ca(1), one Mg(2), and two equivalent Mg(3) atoms. The Mg(1)-Mg(2) bond length is 2.90 Å. There is one shorter (2.85 Å) and one longer (2.92 Å) Mg(1)-Mg(3) bond length. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), one Mg(1), two equivalent Mg(4), and three equivalent Mg(3) atoms. There is one shorter (2.85 Å) and one longer (2.92 Å) Mg(2)-Mg(4) bond length. There are a spread of Mg(2)-Mg(3) bond distances ranging from 2.95-3.30 Å. In the third Mg site, Mg(3) is bonded in a 8-coordinate geometry to two equivalent Ca(1), one Mg(4), two equivalent Mg(1), and three equivalent Mg(2) atoms. The Mg(3)-Mg(4) bond length is 3.42 Å. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to one Ca(1), one Mg(3), and two equivalent Mg(2) atoms.