data_Ca(ZrBi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   124.92
_cell_angle_beta   124.92
_cell_angle_gamma   81.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(ZrBi)2
_chemical_formula_sum   'Ca1 Zr2 Bi2'
_cell_volume   151.47
_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  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.09  1.0
  Zr  Zr4  1  0.0  0.0  0.23  1.0
  Bi  Bi0  1  0.0  0.85  0.33  1.0
  Bi  Bi1  1  0.85  0.0  0.33  1.0

data_Ca(ZrBi)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   130.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca(ZrBi)2
_chemical_formula_sum   'Ca2 Zr4 Bi4'
_cell_volume   302.95
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.27  0.5  0.77  1.0
  Zr  Zr2  2  0.41  0.5  0.91  1.0
  Bi  Bi3  4  0.09  0.42  0.52  1.0

Ca Zr Zr Bi Bi