data_LiCaMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaMg2
_chemical_formula_sum   'Li1 Ca1 Mg2'
_cell_volume   108.06
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.36  0.36  0.0  1.0
  Mg  Mg2  1  0.0  0.36  0.43  1.0
  Mg  Mg3  1  0.36  0.0  0.43  1.0

data_LiCaMg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCaMg2
_chemical_formula_sum   'Li2 Ca2 Mg4'
_cell_volume   216.11
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.36  0.0  0.0  1.0
  Mg  Mg2  4  0.18  0.18  0.43  1.0

Li Ca Mg Mg
Li Ca Mg Mg 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
LiCaMg2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1) and four equivalent Mg(1) atoms. There is one shorter (2.38 Å) and two longer (3.47 Å) Li(1)-Ca(1) bond lengths. There are two shorter (2.69 Å) and two longer (3.23 Å) Li(1)-Mg(1) bond lengths. Ca(1) is bonded in a 9-coordinate geometry to three equivalent Li(1) and six equivalent Mg(1) atoms. There are a spread of Ca(1)-Mg(1) bond distances ranging from 2.69-3.69 Å. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Li(1), three equivalent Ca(1), and three equivalent Mg(1) atoms. There is one shorter (2.38 Å) and two longer (3.47 Å) Mg(1)-Mg(1) bond lengths.