data_CaSb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   135.65
_cell_angle_beta   135.65
_cell_angle_gamma   64.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Au
_chemical_formula_sum   'Ca1 Sb2 Au1'
_cell_volume   99.11
_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  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.23  0.0  0.5  1.0
  Sb  Sb3  1  0.0  0.0  0.99  1.0
  Au  Au0  1  0.0  0.23  0.5  1.0

data_CaSb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   5.9
_cell_angle_alpha   112.18
_cell_angle_beta   112.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Au
_chemical_formula_sum   'Ca1 Sb2 Au1'
_cell_volume   99.11
_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  0.5  0.27  0.27  1.0
  Sb  Sb2  1  0.99  0.99  0.99  1.0
  Au  Au3  1  0.27  0.5  0.27  1.0

Ca Sb Sb Au