data_CaMn2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2V
_chemical_formula_sum   'Ca1 Mn2 V1'
_cell_volume   70.51
_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  Mn1  1  0.55  0.55  0.34  1.0
  Mn  Mn2  1  0.55  0.55  0.96  1.0
  V  V3  1  0.0  0.0  0.65  1.0

data_CaMn2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMn2V
_chemical_formula_sum   'Ca2 Mn4 V2'
_cell_volume   141.01
_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  0.0  1.0
  Mn  Mn1  2  0.05  0.5  0.34  1.0
  Mn  Mn2  2  0.05  0.5  0.96  1.0
  V  V3  2  0.0  0.0  0.65  1.0

Ca Mn Mn V
CaVMn2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 5-coordinate geometry to one V(1), four equivalent Mn(1), and four equivalent Mn(2) atoms. The Ca(1)-V(1) bond length is 2.57 Å. There are a spread of Ca(1)-Mn(1) bond distances ranging from 3.14-3.46 Å. There are a spread of Ca(1)-Mn(2) bond distances ranging from 1.98-2.46 Å. V(1) is bonded in a distorted single-bond geometry to one Ca(1) and four equivalent Mn(1) atoms. There are a spread of V(1)-Mn(1) bond distances ranging from 3.00-3.33 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 13-coordinate geometry to four equivalent Ca(1), four equivalent V(1), one Mn(2), and four equivalent Mn(1) atoms. The Mn(1)-Mn(2) bond length is 2.75 Å. All Mn(1)-Mn(1) bond lengths are 3.11 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and one Mn(1) atom.