data_Ca2YAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   147.99
_cell_angle_beta   130.07
_cell_angle_gamma   60.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YAg
_chemical_formula_sum   'Ca2 Y1 Ag1'
_cell_volume   127.48
_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  0.0  0.0  0.5  1.0
  Ca  Ca2  1  0.0  0.88  0.93  1.0
  Y  Y3  1  0.0  0.0  0.35  1.0
  Ag  Ag0  1  0.88  0.0  1.0  1.0

data_Ca2YAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.76
_cell_length_c   6.82
_cell_angle_alpha   114.96
_cell_angle_beta   106.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YAg
_chemical_formula_sum   'Ca2 Y1 Ag1'
_cell_volume   127.48
_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  0.07  0.95  0.95  1.0
  Ca  Ca1  1  0.5  0.5  0.5  1.0
  Y  Y2  1  0.65  0.65  0.65  1.0
  Ag  Ag3  1  0.88  0.0  0.88  1.0

Ca Ca Y Ag