data_CaNi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   134.68
_cell_angle_beta   134.68
_cell_angle_gamma   66.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Bi
_chemical_formula_sum   'Ca1 Ni2 Bi1'
_cell_volume   74.51
_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
  Ni  Ni2  1  0.05  0.0  0.23  1.0
  Ni  Ni3  1  0.0  0.0  0.45  1.0
  Bi  Bi0  1  0.0  0.05  0.23  1.0

data_CaNi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.31
_cell_angle_alpha   112.66
_cell_angle_beta   112.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Bi
_chemical_formula_sum   'Ca1 Ni2 Bi1'
_cell_volume   74.51
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.23  0.18  0.18  1.0
  Ni  Ni2  1  0.45  0.45  0.45  1.0
  Bi  Bi3  1  0.18  0.23  0.18  1.0

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