data_CaAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg2
_chemical_formula_sum   'Ca2 Ag4'
_cell_volume   137.71
_cell_formula_units_Z   2
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  Ca4  1  0.55  0.47  0.57  1.0
  Ca  Ca5  1  0.0  0.95  0.52  1.0
  Ag  Ag0  1  0.0  0.0  0.05  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.55  0.47  0.52  1.0
  Ag  Ag3  1  0.0  0.95  0.57  1.0

data_CaAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg2
_chemical_formula_sum   'Ca2 Ag4'
_cell_volume   137.71
_cell_formula_units_Z   2
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  0.95  0.52  1.0
  Ca  Ca1  1  0.55  0.47  0.57  1.0
  Ag  Ag2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.0  0.05  1.0
  Ag  Ag4  1  0.0  0.95  0.57  1.0
  Ag  Ag5  1  0.55  0.47  0.52  1.0

Ca Ca Ag Ag Ag Ag
Ca Ca Ag Ag Ag Ag 0 4 o o o 1 5 o o o 2 3 o o o 