data_CaBeAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   136.19
_cell_angle_beta   119.53
_cell_angle_gamma   77.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeAg2
_chemical_formula_sum   'Ca1 Be1 Ag2'
_cell_volume   78.72
_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  Ca3  1  0.0  0.0  0.99  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.91  0.0  0.54  1.0
  Ag  Ag1  1  0.0  0.58  0.45  1.0

data_CaBeAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.47
_cell_angle_beta   68.1
_cell_angle_gamma   68.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeAg2
_chemical_formula_sum   'Ca1 Be1 Ag2'
_cell_volume   78.72
_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  0.99  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.0  0.09  0.54  1.0
  Ag  Ag3  1  0.58  0.0  0.87  1.0

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