data_BaCaAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   6.35
_cell_angle_alpha   115.4
_cell_angle_beta   115.4
_cell_angle_gamma   58.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAg2
_chemical_formula_sum   'Ba1 Ca1 Ag2'
_cell_volume   130.7
_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  0.04  0.0  0.76  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.19  0.0  0.68  1.0
  Ag  Ag1  1  0.89  0.0  0.84  1.0

data_BaCaAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.27
_cell_length_c   6.27
_cell_angle_alpha   66.05
_cell_angle_beta   65.82
_cell_angle_gamma   60.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAg2
_chemical_formula_sum   'Ba1 Ca1 Ag2'
_cell_volume   130.7
_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  Ba0  1  0.0  0.28  0.76  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.0  0.05  0.84  1.0
  Ag  Ag3  1  0.0  0.51  0.68  1.0

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