data_Ca3Ag2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ag2
_chemical_formula_sum   'Ca3 Ag2'
_cell_volume   152.47
_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  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.62  0.51  0.26  1.0
  Ca  Ca4  1  0.0  0.02  0.17  1.0
  Ag  Ag0  1  0.62  0.51  0.02  1.0
  Ag  Ag1  1  0.0  0.02  0.41  1.0

data_Ca3Ag2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ag2
_chemical_formula_sum   'Ca3 Ag2'
_cell_volume   152.47
_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  0.02  0.17  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.62  0.51  0.26  1.0
  Ag  Ag3  1  -0.0  0.02  0.41  1.0
  Ag  Ag4  1  0.62  0.51  0.02  1.0

Ca Ca Ca Ag Ag
Ca Ca Ca Ag Ag 0 2 o o o 1 3 o o o 2 4 o o o 