data_LiCaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaZr2
_chemical_formula_sum   'Li1 Ca1 Zr2'
_cell_volume   96.69
_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  0.0  0.0  0.18  1.0
  Zr  Zr2  1  0.7  0.7  0.54  1.0
  Zr  Zr3  1  0.7  0.7  0.82  1.0

data_LiCaZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCaZr2
_chemical_formula_sum   'Li2 Ca2 Zr4'
_cell_volume   193.39
_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  0.0  0.0  0.18  1.0
  Zr  Zr2  2  0.2  0.5  0.54  1.0
  Zr  Zr3  2  0.2  0.5  0.82  1.0

Li Ca Zr Zr
LiCaZr2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Zr(2) atom. The Li(1)-Ca(1) bond length is 1.50 Å. The Li(1)-Zr(2) bond length is 2.11 Å. Ca(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Zr(1) atoms. There is one shorter (3.36 Å) and two longer (3.99 Å) Ca(1)-Zr(1) bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to three equivalent Ca(1), one Zr(2), and four equivalent Zr(1) atoms. The Zr(1)-Zr(2) bond length is 2.28 Å. All Zr(1)-Zr(1) bond lengths are 3.40 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Li(1) and one Zr(1) atom.