data_LiMg2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   120.81
_cell_angle_beta   120.81
_cell_angle_gamma   88.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Zr
_chemical_formula_sum   'Li1 Mg2 Zr1'
_cell_volume   84.88
_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  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.45  0.0  0.77  1.0
  Mg  Mg2  1  0.0  0.45  0.77  1.0
  Zr  Zr3  1  0.0  0.0  0.55  1.0

data_LiMg2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   134.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMg2Zr
_chemical_formula_sum   'Li2 Mg4 Zr2'
_cell_volume   169.76
_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
  Mg  Mg1  4  0.45  0.22  0.67  1.0
  Zr  Zr2  2  0.45  0.0  0.45  1.0

Li Mg Mg Zr
LiMg2Zr crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Zr(1) atoms. Both Li(1)-Mg(1) bond lengths are 2.37 Å. There is one shorter (2.25 Å) and one longer (2.70 Å) Li(1)-Zr(1) bond length. Mg(1) is bonded in a distorted linear geometry to one Li(1) and one Zr(1) atom. The Mg(1)-Zr(1) bond length is 1.90 Å. Zr(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Mg(1) atoms.