data_Ca4MnSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4MnSb
_chemical_formula_sum   'Ca4 Mn1 Sb1'
_cell_volume   185.92
_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  0.39  0.39  0.67  1.0
  Ca  Ca1  1  0.39  0.67  0.39  1.0
  Ca  Ca2  1  0.67  0.39  0.39  1.0
  Ca  Ca3  1  0.67  0.67  0.67  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Sb  Sb5  1  0.27  0.27  0.27  1.0

data_Ca4MnSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4MnSb
_chemical_formula_sum   'Ca12 Mn3 Sb3'
_cell_volume   557.76
_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  0.09  0.18  0.52  1.0
  Ca  Ca1  3  0.0  0.0  0.33  1.0
  Mn  Mn2  3  0.0  0.0  0.0  1.0
  Sb  Sb3  3  0.0  0.0  0.73  1.0

Ca Ca Ca Ca Mn Sb
Ca4MnSb 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 one Ca(2), two equivalent Ca(1), one Mn(1), and one Sb(1) atom. The Ca(1)-Ca(2) bond length is 3.00 Å. Both Ca(1)-Ca(1) bond lengths are 1.73 Å. The Ca(1)-Mn(1) bond length is 3.60 Å. The Ca(1)-Sb(1) bond length is 3.23 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Mn(1), and three equivalent Sb(1) atoms. All Ca(2)-Mn(1) bond lengths are 3.70 Å. All Ca(2)-Sb(1) bond lengths are 3.84 Å. Mn(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ca(1) and three equivalent Ca(2) atoms. Sb(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1) and three equivalent Ca(2) atoms.