data_CaSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   142.09
_cell_angle_beta   132.04
_cell_angle_gamma   62.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb3
_chemical_formula_sum   'Ca1 Sb3'
_cell_volume   112.19
_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
  Sb  Sb1  1  0.0  0.0  0.37  1.0
  Sb  Sb2  1  0.04  0.0  0.94  1.0
  Sb  Sb3  1  0.0  0.56  0.43  1.0

data_CaSb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   5.11
_cell_length_c   6.29
_cell_angle_alpha   113.98
_cell_angle_beta   108.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb3
_chemical_formula_sum   'Ca1 Sb3'
_cell_volume   112.19
_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
  Sb  Sb1  1  0.0  0.37  0.37  1.0
  Sb  Sb2  1  0.0  0.94  0.9  1.0
  Sb  Sb3  1  0.44  0.87  0.87  1.0

Ca Sb Sb Sb
Ca Sb Sb Sb 0 2 o o - 0 1 o o o 0 3 o - - 0 3 o o o 2 3 o - o 2 3 o o + 