data_BeAgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   6.99
_cell_angle_alpha   21.82
_cell_angle_beta   21.82
_cell_angle_gamma   21.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAgB2
_chemical_formula_sum   'Be1 Ag1 B2'
_cell_volume   41.3
_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  Be3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.23  1.0
  B  B1  1  0.0  0.0  0.12  1.0
  B  B2  1  0.0  0.0  0.33  1.0

data_BeAgB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   2.64
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   102.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeAgB2
_chemical_formula_sum   'Be2 Ag2 B4'
_cell_volume   82.6
_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
  Be  Be0  2  0.0  0.0  0.0  1.0
  Ag  Ag1  2  0.0  0.0  0.77  1.0
  B  B2  2  0.0  0.0  0.67  1.0
  B  B3  2  0.0  0.0  0.88  1.0

Be Ag B B
Be Ag B B 0 2 o o o 1 2 o o o 1 3 o o o 