data_BeCr2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   3.8
_cell_angle_alpha   108.84
_cell_angle_beta   108.84
_cell_angle_gamma   36.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCr2Ag
_chemical_formula_sum   'Be1 Cr2 Ag1'
_cell_volume   49.65
_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
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.37  0.0  0.84  1.0
  Cr  Cr3  1  0.56  0.0  0.72  1.0
  Ag  Ag0  1  0.96  0.0  0.78  1.0

data_BeCr2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.8
_cell_length_c   4.85
_cell_angle_alpha   108.84
_cell_angle_beta   108.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCr2Ag
_chemical_formula_sum   'Be1 Cr2 Ag1'
_cell_volume   49.65
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.72  0.56  1.0
  Cr  Cr2  1  0.0  0.84  0.37  1.0
  Ag  Ag3  1  0.0  0.78  0.96  1.0

Be Cr Cr Ag
Be Cr Cr Ag 0 3 - o - 1 2 o o o 