data_CaFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Bi
_chemical_formula_sum   'Ca1 Fe2 Bi1'
_cell_volume   79.44
_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
  Fe  Fe2  1  0.54  0.56  0.06  1.0
  Fe  Fe3  1  0.54  0.44  0.06  1.0
  Bi  Bi0  1  0.08  0.0  0.0  1.0

data_CaFe2Bi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.12
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaFe2Bi
_chemical_formula_sum   'Ca1 Fe2 Bi1'
_cell_volume   79.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Fe  Fe1  2  0.06  0.44  0.54  1.0
  Bi  Bi2  1  -0.0  0.0  0.08  1.0

Ca Fe Fe Bi
Ca Fe Fe Bi 0 3 o o o 1 2 o o o 