data_CaLa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Mn
_chemical_formula_sum   'Ca1 La2 Mn1'
_cell_volume   123.7
_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  0.24  0.0  0.31  1.0
  La  La2  1  0.24  0.0  0.64  1.0
  Mn  Mn3  1  0.0  0.0  0.98  1.0

data_CaLa2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Mn
_chemical_formula_sum   'Ca1 La2 Mn1'
_cell_volume   123.7
_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  0.24  0.0  0.31  1.0
  La  La2  1  0.24  0.0  0.64  1.0
  Mn  Mn3  1  0.0  0.0  0.98  1.0

Ca La La Mn
CaLa2Mn crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to one La(1) and one Mn(1) atom. The Ca(1)-La(1) bond length is 3.23 Å. The Ca(1)-Mn(1) bond length is 0.22 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one Ca(1), one La(2), and four equivalent La(1) atoms. The La(1)-La(2) bond length is 3.29 Å. All La(1)-La(1) bond lengths are 3.56 Å. In the second La site, La(2) is bonded in a 1-coordinate geometry to one La(1) and one Mn(1) atom. The La(2)-Mn(1) bond length is 3.44 Å. Mn(1) is bonded in a single-bond geometry to one Ca(1) and one La(2) atom.