data_CaGa2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   5.78
_cell_angle_alpha   112.3
_cell_angle_beta   112.3
_cell_angle_gamma   56.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Ag
_chemical_formula_sum   'Ca1 Ga2 Ag1'
_cell_volume   88.68
_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  0.34  0.0  0.31  1.0
  Ga  Ga2  1  0.42  0.0  0.74  1.0
  Ga  Ga3  1  0.15  0.0  0.75  1.0
  Ag  Ag0  1  0.71  0.0  0.24  1.0

data_CaGa2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.51
_cell_length_c   5.78
_cell_angle_alpha   112.3
_cell_angle_beta   90.0
_cell_angle_gamma   118.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Ag
_chemical_formula_sum   'Ca1 Ga2 Ag1'
_cell_volume   88.68
_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  0.66  0.69  1.0
  Ga  Ga1  1  0.0  0.58  0.26  1.0
  Ga  Ga2  1  0.0  0.85  0.25  1.0
  Ag  Ag3  1  0.0  0.29  0.76  1.0

Ca Ga Ga Ag
Ca Ga Ga Ag 0 3 o o o 1 2 o o o 