data_Ca2AlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   128.02
_cell_angle_beta   124.28
_cell_angle_gamma   79.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlAg
_chemical_formula_sum   'Ca2 Al1 Ag1'
_cell_volume   101.51
_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  Ca2  1  0.39  0.0  0.14  1.0
  Ca  Ca3  1  0.0  0.54  0.04  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.18  1.0

data_Ca2AlAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   5.09
_cell_length_c   5.44
_cell_angle_alpha   117.86
_cell_angle_beta   115.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlAg
_chemical_formula_sum   'Ca2 Al1 Ag1'
_cell_volume   101.51
_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  0.25  0.86  0.25  1.0
  Ca  Ca1  1  0.96  0.5  0.5  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.82  0.82  0.82  1.0

Ca Ca Al Ag