data_CaMgMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgMn2
_chemical_formula_sum   'Ca1 Mg1 Mn2'
_cell_volume   84.5
_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  0.63  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.71  0.71  0.43  1.0
  Mn  Mn3  1  0.71  0.71  0.82  1.0

data_CaMgMn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMgMn2
_chemical_formula_sum   'Ca2 Mg2 Mn4'
_cell_volume   169.01
_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  0.63  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Mn  Mn2  2  0.21  0.5  0.43  1.0
  Mn  Mn3  2  0.21  0.5  0.82  1.0

Ca Mg Mn Mn
Ca Mg Mn Mn 0 2 - - o 0 3 - - o 1 3 - - - 
CaMgMn2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaMgMn2 clusters. Ca(1) is bonded in a distorted L-shaped geometry to one Mn(1) and one Mn(2) atom. The Ca(1)-Mn(1) bond length is 2.01 Å. The Ca(1)-Mn(2) bond length is 2.01 Å. Mg(1) is bonded in a distorted single-bond geometry to one Mn(2) atom. The Mg(1)-Mn(2) bond length is 1.91 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. In the second Mn site, Mn(2) is bonded in a distorted L-shaped geometry to one Ca(1) and one Mg(1) atom.