data_CaFeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   4.81
_cell_angle_alpha   110.29
_cell_angle_beta   110.29
_cell_angle_gamma   29.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeBi2
_chemical_formula_sum   'Ca1 Fe1 Bi2'
_cell_volume   104.88
_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  0.48  0.0  0.37  1.0
  Fe  Fe3  1  0.25  0.0  0.82  1.0
  Bi  Bi0  1  0.02  0.0  0.09  1.0
  Bi  Bi1  1  0.48  0.0  0.95  1.0

data_CaFeBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.81
_cell_length_c   6.93
_cell_angle_alpha   110.29
_cell_angle_beta   104.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeBi2
_chemical_formula_sum   'Ca1 Fe1 Bi2'
_cell_volume   104.88
_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  0.37  0.48  1.0
  Fe  Fe1  1  0.0  0.82  0.25  1.0
  Bi  Bi2  1  0.0  0.09  0.02  1.0
  Bi  Bi3  1  0.0  0.95  0.48  1.0

Ca Fe Bi Bi