data_Ca2LaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   135.95
_cell_angle_beta   135.95
_cell_angle_gamma   64.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaSb
_chemical_formula_sum   'Ca2 La1 Sb1'
_cell_volume   130.33
_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  0.43  0.75  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  La  La2  1  0.43  0.0  0.75  1.0
  Sb  Sb3  1  0.0  0.0  0.5  1.0

data_Ca2LaSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   6.49
_cell_angle_alpha   112.02
_cell_angle_beta   112.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaSb
_chemical_formula_sum   'Ca2 La1 Sb1'
_cell_volume   130.33
_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
  Ca  Ca1  1  0.32  0.75  0.32  1.0
  La  La2  1  0.75  0.32  0.32  1.0
  Sb  Sb3  1  0.5  0.5  0.5  1.0

Ca Ca La Sb
Ca2LaSb crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(2) and one Sb(1) atom. The Ca(1)-Ca(2) bond length is 2.75 Å. The Ca(1)-Sb(1) bond length is 2.00 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Sb(1) atoms. The Ca(2)-La(1) bond length is 2.75 Å. There is one shorter (3.23 Å) and one longer (3.26 Å) Ca(2)-Sb(1) bond length. La(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Sb(1) atom. The La(1)-Sb(1) bond length is 2.00 Å. Sb(1) is bonded in a distorted L-shaped geometry to one Ca(1), two equivalent Ca(2), and one La(1) atom.