data_CaSiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   132.28
_cell_angle_beta   132.28
_cell_angle_gamma   69.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiBi2
_chemical_formula_sum   'Ca1 Si1 Bi2'
_cell_volume   111.57
_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  Ca2  1  0.0  0.0  0.86  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.4  0.0  0.43  1.0
  Bi  Bi1  1  0.0  0.4  0.43  1.0

data_CaSiBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   124.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSiBi2
_chemical_formula_sum   'Ca2 Si2 Bi4'
_cell_volume   223.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.14  0.0  0.14  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  4  0.27  0.3  0.97  1.0

Ca Si Bi Bi