data_CaMnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCu2
_chemical_formula_sum   'Ca1 Mn1 Cu2'
_cell_volume   59.21
_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
  Mn  Mn3  1  0.0  0.0  0.65  1.0
  Cu  Cu1  1  0.98  0.0  0.01  1.0
  Cu  Cu2  1  0.98  0.0  0.3  1.0

data_CaMnCu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaMnCu2
_chemical_formula_sum   'Ca1 Mn1 Cu2'
_cell_volume   59.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn1  1  0.0  0.0  0.65  1.0
  Cu  Cu2  1  0.98  0.0  0.01  1.0
  Cu  Cu3  1  0.98  0.0  0.3  1.0

Ca Mn Cu Cu
CaMnCu2 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a single-bond geometry to one Mn(1) and one Cu(1) atom. The Ca(1)-Mn(1) bond length is 2.52 Å. The Ca(1)-Cu(1) bond length is 0.10 Å. Mn(1) is bonded in a distorted linear geometry to one Ca(1) and one Cu(2) atom. The Mn(1)-Cu(2) bond length is 2.60 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Ca(1) and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 2.11 Å. In the second Cu site, Cu(2) is bonded to one Mn(1), one Cu(1), and four equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing CuMnCu5 octahedra. The corner-sharing octahedra are not tilted. All Cu(2)-Cu(2) bond lengths are 2.85 Å.