data_Ca2NbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   138.37
_cell_angle_beta   128.98
_cell_angle_gamma   67.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbAu
_chemical_formula_sum   'Ca2 Nb1 Au1'
_cell_volume   97.51
_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  0.48  0.18  1.0
  Ca  Ca2  1  0.05  0.0  0.61  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.79  1.0

data_Ca2NbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.97
_cell_length_c   5.77
_cell_angle_alpha   115.51
_cell_angle_beta   110.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbAu
_chemical_formula_sum   'Ca2 Nb1 Au1'
_cell_volume   97.51
_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  0.61  0.56  1.0
  Ca  Ca1  1  0.52  0.7  0.7  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.79  0.79  1.0

Ca Ca Nb Au