data_Ca2BeAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   7.3
_cell_angle_alpha   104.18
_cell_angle_beta   104.18
_cell_angle_gamma   53.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeAg
_chemical_formula_sum   'Ca2 Be1 Ag1'
_cell_volume   110.59
_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  0.47  0.0  0.36  1.0
  Ca  Ca3  1  0.42  0.0  0.66  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.94  0.0  0.51  1.0

data_Ca2BeAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.42
_cell_length_c   7.3
_cell_angle_alpha   104.18
_cell_angle_beta   90.0
_cell_angle_gamma   116.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeAg
_chemical_formula_sum   'Ca2 Be1 Ag1'
_cell_volume   110.59
_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  0.53  0.64  1.0
  Ca  Ca1  1  0.0  0.58  0.34  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.06  0.49  1.0

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