data_Ca2NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   3.35
_cell_angle_alpha   99.9
_cell_angle_beta   99.9
_cell_angle_gamma   115.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbBi
_chemical_formula_sum   'Ca2 Nb1 Bi1'
_cell_volume   114.76
_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  0.15  0.33  0.59  1.0
  Ca  Ca2  1  0.15  0.67  0.59  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.38  0.0  0.0  1.0

data_Ca2NbBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   115.3
_cell_angle_beta   99.9
_cell_angle_gamma   99.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbBi
_chemical_formula_sum   'Ca2 Nb1 Bi1'
_cell_volume   114.76
_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  0.59  0.15  0.67  1.0
  Ca  Ca1  1  0.59  0.15  0.33  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  -0.0  0.38  0.0  1.0

Ca Ca Nb Bi