data_Ca4BiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4BiMo
_chemical_formula_sum   'Ca4 Bi1 Mo1'
_cell_volume   194.22
_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  0.44  0.44  0.75  1.0
  Ca  Ca2  1  0.44  0.75  0.44  1.0
  Ca  Ca3  1  0.75  0.44  0.44  1.0
  Ca  Ca4  1  0.75  0.75  0.75  1.0
  Bi  Bi0  1  0.3  0.3  0.3  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0

data_Ca4BiMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   15.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4BiMo
_chemical_formula_sum   'Ca12 Bi3 Mo3'
_cell_volume   582.67
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.11  0.21  0.46  1.0
  Ca  Ca1  3  0.0  0.0  0.25  1.0
  Bi  Bi2  3  0.0  0.0  0.7  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Bi Mo
Ca4MoBi crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), two equivalent Mo(1), and one Bi(1) atom. Both Ca(1)-Ca(1) bond lengths are 2.06 Å. There is one shorter (3.56 Å) and two longer (3.85 Å) Ca(1)-Ca(2) bond lengths. Both Ca(1)-Mo(1) bond lengths are 3.86 Å. The Ca(1)-Bi(1) bond length is 2.92 Å. In the second Ca site, Ca(2) is bonded in a 13-coordinate geometry to nine equivalent Ca(1) and four equivalent Mo(1) atoms. There is one shorter (3.91 Å) and three longer (4.01 Å) Ca(2)-Mo(1) bond lengths. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Ca(2) and six equivalent Ca(1) atoms. Bi(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca(1) atoms.