data_BaCaAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAg2
_chemical_formula_sum   'Ba1 Ca1 Ag2'
_cell_volume   121.15
_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
  Ba  Ba2  1  0.8  0.8  0.0  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.8  0.92  1.0
  Ag  Ag1  1  0.8  0.0  0.92  1.0

data_BaCaAg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.93
_cell_length_b   7.93
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaAg2
_chemical_formula_sum   'Ba2 Ca2 Ag4'
_cell_volume   242.3
_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
  Ba  Ba0  2  0.3  0.5  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Ag  Ag2  4  0.4  0.4  0.92  1.0

Ba Ca Ag Ag
Ba Ca Ag Ag 0 2 + o - 0 3 o + - 1 3 - o - 1 2 o - - 