data_Ca2NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiBi
_chemical_formula_sum   'Ca2 Ni1 Bi1'
_cell_volume   109.25
_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  0.07  1.0
  Ca  Ca2  1  0.8  0.8  0.68  1.0
  Ni  Ni3  1  0.0  0.0  0.62  1.0
  Bi  Bi0  1  0.8  0.8  0.8  1.0

data_Ca2NiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2NiBi
_chemical_formula_sum   'Ca4 Ni2 Bi2'
_cell_volume   218.5
_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  0.07  1.0
  Ca  Ca1  2  0.3  0.5  0.68  1.0
  Ni  Ni2  2  0.0  0.0  0.62  1.0
  Bi  Bi3  2  0.3  0.5  0.8  1.0

Ca Ca Ni Bi
Ca Ca Ni Bi 0 3 - - - 1 3 o o o 1 2 + + o 