data_BeMo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMo2As
_chemical_formula_sum   'Be1 Mo2 As1'
_cell_volume   56.02
_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
  Be  Be1  1  0.0  0.0  0.23  1.0
  Mo  Mo2  1  0.59  0.59  0.41  1.0
  Mo  Mo3  1  0.0  0.0  0.38  1.0
  As  As0  1  0.59  0.59  0.84  1.0

data_BeMo2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeMo2As
_chemical_formula_sum   'Be2 Mo4 As2'
_cell_volume   112.03
_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
  Be  Be0  2  0.0  0.0  0.23  1.0
  Mo  Mo1  2  0.0  0.0  0.38  1.0
  Mo  Mo2  2  0.09  0.5  0.41  1.0
  As  As3  2  0.09  0.5  0.84  1.0

Be Mo Mo As
Be Mo Mo As 0 2 o o o 0 1 - - o 0 3 o o - 0 3 o - - 0 3 - o - 0 3 - - - 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o o 1 3 o o - 2 3 o - o 2 3 - o o 2 3 - - o 3 3 + o o 3 3 o + o 
BeMo2As crystallizes in the monoclinic Cm space group. Be(1) is bonded in a single-bond geometry to one Mo(2), four equivalent Mo(1), and one As(1) atom. The Be(1)-Mo(2) bond length is 0.85 Å. There are a spread of Be(1)-Mo(1) bond distances ranging from 2.09-2.82 Å. The Be(1)-As(1) bond length is 2.87 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to four equivalent Be(1), four equivalent Mo(2), and two equivalent As(1) atoms. There are a spread of Mo(1)-Mo(2) bond distances ranging from 1.85-2.65 Å. There is one shorter (2.38 Å) and one longer (3.17 Å) Mo(1)-As(1) bond length. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Be(1) and four equivalent Mo(1) atoms. As(1) is bonded in a 2-coordinate geometry to one Be(1) and two equivalent Mo(1) atoms.