data_Ca2NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   6.36
_cell_angle_alpha   97.73
_cell_angle_beta   97.73
_cell_angle_gamma   35.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbBi
_chemical_formula_sum   'Ca2 Nb1 Bi1'
_cell_volume   113.84
_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  0.98  0.0  0.78  1.0
  Ca  Ca2  1  0.8  0.0  0.52  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.89  0.0  0.15  1.0

data_Ca2NbBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.6
_cell_length_c   6.36
_cell_angle_alpha   97.73
_cell_angle_beta   90.0
_cell_angle_gamma   107.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbBi
_chemical_formula_sum   'Ca2 Nb1 Bi1'
_cell_volume   113.84
_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  0.02  0.22  1.0
  Ca  Ca1  1  0.0  0.2  0.48  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.11  0.85  1.0

Ca Ca Nb Bi