data_BaCa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Mn
_chemical_formula_sum   'Ba1 Ca2 Mn1'
_cell_volume   137.11
_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
  Ba  Ba0  1  0.89  0.89  0.57  1.0
  Ca  Ca1  1  0.0  0.0  0.34  1.0
  Ca  Ca2  1  0.89  0.89  1.0  1.0
  Mn  Mn3  1  0.0  0.0  0.47  1.0

data_BaCa2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCa2Mn
_chemical_formula_sum   'Ba2 Ca4 Mn2'
_cell_volume   274.23
_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
  Ba  Ba0  2  0.39  0.5  0.57  1.0
  Ca  Ca1  2  0.0  0.0  0.34  1.0
  Ca  Ca2  2  0.39  0.5  1.0  1.0
  Mn  Mn3  2  0.0  0.0  0.47  1.0

Ba Ca Ca Mn
Ba Ca Ca Mn 0 3 + + o 0 2 o o o 1 3 o o o 1 2 - - - 2 2 + o o 2 2 o + o 
BaCa2Mn crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Ca(2) and one Mn(1) atom. The Ba(1)-Ca(2) bond length is 4.05 Å. The Ba(1)-Mn(1) bond length is 1.12 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(2) and one Mn(1) atom. The Ca(1)-Ca(2) bond length is 3.37 Å. The Ca(1)-Mn(1) bond length is 1.27 Å. In the second Ca site, Ca(2) is bonded to one Ba(1), one Ca(1), and four equivalent Ca(2) atoms to form a mixture of edge and corner-sharing CaBaCa5 octahedra. The corner-sharing octahedra are not tilted. All Ca(2)-Ca(2) bond lengths are 3.78 Å. Mn(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Ca(1) atom.