data_CaTiAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   135.31
_cell_angle_beta   135.31
_cell_angle_gamma   65.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiAg2
_chemical_formula_sum   'Ca1 Ti1 Ag2'
_cell_volume   85.25
_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
  Ti  Ti3  1  0.13  0.0  0.36  1.0
  Ag  Ag0  1  0.0  0.0  0.71  1.0
  Ag  Ag1  1  0.0  0.13  0.36  1.0

data_CaTiAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   5.59
_cell_angle_alpha   112.35
_cell_angle_beta   112.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiAg2
_chemical_formula_sum   'Ca1 Ti1 Ag2'
_cell_volume   85.25
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.64  0.0  0.77  1.0
  Ag  Ag2  1  0.29  0.0  0.29  1.0
  Ag  Ag3  1  0.77  0.13  0.77  1.0

Ca Ti Ag Ag