data_CaMnGaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnGaPb
_chemical_formula_sum   'Ca1 Mn1 Ga1 Pb1'
_cell_volume   95.82
_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  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.82  0.82  0.82  1.0
  Ga  Ga1  1  0.63  0.63  0.63  1.0
  Pb  Pb3  1  0.45  0.45  0.45  1.0

data_CaMnGaPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMnGaPb
_chemical_formula_sum   'Ca3 Mn3 Ga3 Pb3'
_cell_volume   287.45
_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  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.18  1.0
  Ga  Ga2  3  0.0  0.0  0.37  1.0
  Pb  Pb3  3  0.0  0.0  0.55  1.0

Ca Mn Ga Pb
Ca Mn Ga Pb 0 1 - - - 1 2 o o o 2 3 o o o 
CaMnGaPb crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to one Mn(1), three equivalent Ga(1), and three equivalent Pb(1) atoms. The Ca(1)-Mn(1) bond length is 2.32 Å. All Ca(1)-Ga(1) bond lengths are 3.00 Å. All Ca(1)-Pb(1) bond lengths are 3.30 Å. Mn(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ga(1), and three equivalent Pb(1) atoms. The Mn(1)-Ga(1) bond length is 2.32 Å. All Mn(1)-Pb(1) bond lengths are 3.00 Å. Ga(1) is bonded to three equivalent Ca(1), one Mn(1), and one Pb(1) atom to form distorted corner-sharing GaCa3MnPb trigonal bipyramids. The Ga(1)-Pb(1) bond length is 2.32 Å. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Mn(1), and one Ga(1) atom.