data_NaLiCa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.03
_cell_length_b   12.03
_cell_length_c   12.03
_cell_angle_alpha   18.14
_cell_angle_beta   18.14
_cell_angle_gamma   18.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiCa2
_chemical_formula_sum   'Na1 Li1 Ca2'
_cell_volume   147.46
_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
  Na  Na3  1  0.0  0.0  0.74  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.07  1.0
  Ca  Ca1  1  0.0  0.0  0.41  1.0

data_NaLiCa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.57
_cell_length_b   3.79
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLiCa2
_chemical_formula_sum   'Na2 Li2 Ca4'
_cell_volume   294.92
_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
  Na  Na0  2  -0.0  0.0  0.26  1.0
  Li  Li1  2  -0.0  0.0  0.0  1.0
  Ca  Ca2  2  -0.0  0.0  0.59  1.0
  Ca  Ca3  2  -0.0  0.0  0.93  1.0

Na Li Ca Ca
NaLiCa2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 8-coordinate geometry to six equivalent Na(1), one Li(1), and one Ca(2) atom. All Na(1)-Na(1) bond lengths are 3.79 Å. The Na(1)-Li(1) bond length is 3.07 Å. The Na(1)-Ca(2) bond length is 3.97 Å. Li(1) is bonded in a single-bond geometry to one Na(1) and one Ca(1) atom. The Li(1)-Ca(1) bond length is 0.90 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Li(1) and one Ca(2) atom. The Ca(1)-Ca(2) bond length is 4.09 Å. In the second Ca site, Ca(2) is bonded to one Na(1), one Ca(1), and six equivalent Ca(2) atoms to form a mixture of corner and edge-sharing CaNaCa7 hexagonal bipyramids. All Ca(2)-Ca(2) bond lengths are 3.79 Å.