data_Ba2MoP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   111.61
_cell_angle_beta   111.61
_cell_angle_gamma   105.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MoP2
_chemical_formula_sum   'Ba2 Mo1 P2'
_cell_volume   150.05
_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  0.0  0.26  0.76  1.0
  Ba  Ba1  1  0.26  0.0  0.76  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.69  1.0
  P  P4  1  0.0  0.0  0.36  1.0

data_Ba2MoP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.05
_cell_length_b   9.23
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   127.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2MoP2
_chemical_formula_sum   'Ba4 Mo2 P4'
_cell_volume   300.09
_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  4  0.37  0.13  0.24  1.0
  Mo  Mo1  2  0.0  0.0  0.0  1.0
  P  P2  2  0.14  0.5  0.64  1.0
  P  P3  2  0.31  0.0  0.31  1.0

Ba Ba Mo P P
Ba2MoP2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to two equivalent Mo(1), one P(1), and one P(2) atom. There is one shorter (2.41 Å) and one longer (3.98 Å) Ba(1)-Mo(1) bond length. The Ba(1)-P(1) bond length is 1.43 Å. The Ba(1)-P(2) bond length is 2.28 Å. Mo(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one P(1), and one P(2) atom. The Mo(1)-P(1) bond length is 1.81 Å. The Mo(1)-P(2) bond length is 2.07 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one Mo(1), and one P(2) atom. The P(1)-P(2) bond length is 1.92 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mo(1), and one P(1) atom.