data_Sr2TaAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaAg
_chemical_formula_sum   'Sr2 Ta1 Ag1'
_cell_volume   118.12
_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
  Sr  Sr1  1  0.0  0.93  0.72  1.0
  Sr  Sr2  1  0.93  0.0  0.72  1.0
  Ta  Ta3  1  0.93  0.93  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Sr2TaAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2TaAg
_chemical_formula_sum   'Sr4 Ta2 Ag2'
_cell_volume   236.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sr  Sr0  4  0.46  0.46  0.72  1.0
  Ta  Ta1  2  0.43  0.5  -0.0  1.0
  Ag  Ag2  2  0.0  0.0  0.0  1.0

Sr Sr Ta Ag
Sr Sr Ta Ag 0 1 - + o 2 3 + + o 