data_CaBeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeMo2
_chemical_formula_sum   'Ca1 Be1 Mo2'
_cell_volume   72.45
_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  Ca1  1  0.0  0.0  0.44  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.62  0.62  0.78  1.0
  Mo  Mo3  1  0.62  0.62  0.1  1.0

data_CaBeMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBeMo2
_chemical_formula_sum   'Ca2 Be2 Mo4'
_cell_volume   144.91
_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  0.44  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.12  0.5  0.1  1.0
  Mo  Mo3  2  0.12  0.5  0.78  1.0

Ca Be Mo Mo
Ca Be Mo Mo 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 + o o 0 0 o + o 0 1 o o o 1 2 - - - 1 3 - - o 2 3 o o + 
CaBeMo2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 13-coordinate geometry to four equivalent Ca(1), one Be(1), four equivalent Mo(1), and four equivalent Mo(2) atoms. All Ca(1)-Ca(1) bond lengths are 3.24 Å. The Ca(1)-Be(1) bond length is 3.05 Å. There are a spread of Ca(1)-Mo(1) bond distances ranging from 2.90-3.68 Å. There are a spread of Ca(1)-Mo(2) bond distances ranging from 2.90-3.68 Å. Be(1) is bonded in a 1-coordinate geometry to one Ca(1), one Mo(1), and one Mo(2) atom. The Be(1)-Mo(1) bond length is 2.30 Å. The Be(1)-Mo(2) bond length is 1.88 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to four equivalent Ca(1) and one Be(1) atom. In the second Mo site, Mo(2) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and one Be(1) atom.