data_Ca4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   10.23
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Sb
_chemical_formula_sum   'Ca16 Sb4'
_cell_volume   823.47
_cell_formula_units_Z   4
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  0.47  0.47  0.47  1.0
  Ca  Ca1  1  0.57  0.43  0.43  1.0
  Ca  Ca2  1  0.43  0.57  0.43  1.0
  Ca  Ca3  1  0.43  0.43  0.57  1.0
  Ca  Ca4  1  0.0  0.0  0.24  1.0
  Ca  Ca5  1  0.0  0.0  0.57  1.0
  Ca  Ca6  1  0.0  0.24  0.0  1.0
  Ca  Ca7  1  0.0  0.57  0.0  1.0
  Ca  Ca8  1  0.24  0.0  0.0  1.0
  Ca  Ca9  1  0.57  0.0  0.0  1.0
  Ca  Ca10  1  0.9  0.0  0.95  1.0
  Ca  Ca11  1  0.0  0.9  0.95  1.0
  Ca  Ca12  1  0.0  0.95  0.9  1.0
  Ca  Ca13  1  0.9  0.95  0.0  1.0
  Ca  Ca14  1  0.95  0.9  0.0  1.0
  Ca  Ca15  1  0.95  0.0  0.9  1.0
  Sb  Sb16  1  0.74  0.74  0.74  1.0
  Sb  Sb17  1  0.84  0.16  0.16  1.0
  Sb  Sb18  1  0.16  0.84  0.16  1.0
  Sb  Sb19  1  0.16  0.16  0.84  1.0

data_Ca4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.7
_cell_length_b   16.7
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4Sb
_chemical_formula_sum   'Ca48 Sb12'
_cell_volume   2470.4
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.05  0.95  1.0
  Ca  Ca1  9  0.05  0.52  0.52  1.0
  Ca  Ca2  9  0.09  0.04  0.48  1.0
  Ca  Ca3  9  0.16  0.08  0.08  1.0
  Ca  Ca4  3  0.0  0.0  0.47  1.0
  Sb  Sb5  9  0.11  0.22  0.05  1.0
  Sb  Sb6  3  0.0  0.0  0.74  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Sb Sb Sb Sb