data_CaLaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaMn2
_chemical_formula_sum   'Ca1 La1 Mn2'
_cell_volume   99.91
_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  0.0  0.0  0.74  1.0
  Mn  Mn2  1  0.83  0.83  0.54  1.0
  Mn  Mn3  1  0.83  0.83  0.93  1.0

data_CaLaMn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaLaMn2
_chemical_formula_sum   'Ca2 La2 Mn4'
_cell_volume   199.82
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  La  La1  2  0.0  0.0  0.74  1.0
  Mn  Mn2  2  0.33  0.5  0.54  1.0
  Mn  Mn3  2  0.33  0.5  0.93  1.0

Ca La Mn Mn
Ca La Mn Mn 0 3 - - - 0 1 o o - 1 2 - - o 1 3 - - o 
CaLaMn2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaLaMn2 clusters. Ca(1) is bonded in a single-bond geometry to one Mn(2) atom. The Ca(1)-Mn(2) bond length is 1.02 Å. La(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. The La(1)-Mn(1) bond length is 1.72 Å. The La(1)-Mn(2) bond length is 1.72 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one La(1) atom. In the second Mn site, Mn(2) is bonded in a distorted L-shaped geometry to one Ca(1) and one La(1) atom.