data_CaY2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   3.34
_cell_angle_alpha   101.99
_cell_angle_beta   101.99
_cell_angle_gamma   115.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Mn
_chemical_formula_sum   'Ca1 Y2 Mn1'
_cell_volume   103.76
_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
  Y  Y2  1  0.99  0.43  0.54  1.0
  Y  Y3  1  0.99  0.57  0.54  1.0
  Mn  Mn1  1  0.28  0.0  0.0  1.0

data_CaY2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   6.09
_cell_length_c   6.1
_cell_angle_alpha   117.62
_cell_angle_beta   101.99
_cell_angle_gamma   97.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Mn
_chemical_formula_sum   'Ca1 Y2 Mn1'
_cell_volume   103.76
_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
  Y  Y1  1  0.11  0.57  0.56  1.0
  Y  Y2  1  0.97  0.43  0.42  1.0
  Mn  Mn3  1  -0.0  0.0  0.28  1.0

Ca Y Y Mn
CaY2Mn crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaY2Mn cluster. Ca(1) is bonded in a distorted single-bond geometry to one Mn(1) atom. The Ca(1)-Mn(1) bond length is 1.68 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted single-bond geometry to one Y(2) atom. The Y(1)-Y(2) bond length is 0.87 Å. In the second Y site, Y(2) is bonded in a 2-coordinate geometry to one Y(1) and one Mn(1) atom. The Y(2)-Mn(1) bond length is 2.36 Å. Mn(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Y(2) atom.