data_Na2CaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   4.05
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   95.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaAu
_chemical_formula_sum   'Na2 Ca1 Au1'
_cell_volume   116.73
_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
  Na  Na2  1  0.08  0.02  0.13  1.0
  Na  Na3  1  0.0  0.0  0.97  1.0
  Ca  Ca1  1  0.34  0.0  0.17  1.0
  Au  Au0  1  0.3  0.02  0.94  1.0

data_Na2CaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.05
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   95.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaAu
_chemical_formula_sum   'Na2 Ca1 Au1'
_cell_volume   116.73
_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
  Na  Na0  1  0.0  0.0  0.97  1.0
  Na  Na1  1  0.08  0.02  0.13  1.0
  Ca  Ca2  1  0.34  0.0  0.17  1.0
  Au  Au3  1  0.3  0.02  0.94  1.0

Na Na Ca Au