data_CaLa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   141.14
_cell_angle_beta   141.14
_cell_angle_gamma   56.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Se
_chemical_formula_sum   'Ca1 La2 Se1'
_cell_volume   123.21
_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
  La  La1  1  0.26  0.0  0.0  1.0
  La  La2  1  0.0  0.26  0.0  1.0
  Se  Se3  1  0.0  0.0  0.01  1.0

data_CaLa2Se
_symmetry_space_group_name_H-M   Fmm2
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   42
_chemical_formula_structural   CaLa2Se
_chemical_formula_sum   'Ca4 La8 Se4'
_cell_volume   492.84
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y, z+1/2'
  6  '-x+1/2, -y, z+1/2'
  7  '-x+1/2, y, z+1/2'
  8  'x+1/2, -y, z+1/2'
  9  'x+1/2, y+1/2, z'
  10  '-x+1/2, -y+1/2, z'
  11  '-x+1/2, y+1/2, z'
  12  'x+1/2, -y+1/2, z'
  13  'x, y+1/2, z+1/2'
  14  '-x, -y+1/2, z+1/2'
  15  '-x, y+1/2, z+1/2'
  16  'x, -y+1/2, z+1/2'
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  4  0.0  0.0  0.0  1.0
  La  La1  8  0.0  0.13  0.13  1.0
  Se  Se2  4  0.0  0.0  1.0  1.0

Ca La La Se
CaLa2Se is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaLa2Se clusters. Ca(1) is bonded in a single-bond geometry to two equivalent La(1) and one Se(1) atom. Both Ca(1)-La(1) bond lengths are 1.78 Å. The Ca(1)-Se(1) bond length is 0.04 Å. La(1) is bonded in a 2-coordinate geometry to one Ca(1) and one La(1) atom. The La(1)-La(1) bond length is 1.69 Å. Se(1) is bonded in a single-bond geometry to one Ca(1) atom.