data_Sr2AgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   31.58
_cell_angle_beta   31.58
_cell_angle_gamma   31.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AgB
_chemical_formula_sum   'Sr2 Ag1 B1'
_cell_volume   123.36
_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
  Sr  Sr2  1  0.0  0.0  0.65  1.0
  Sr  Sr3  1  0.0  0.0  0.06  1.0
  Ag  Ag0  1  0.0  0.0  0.35  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Sr2AgB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.51
_cell_length_b   4.34
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   108.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2AgB
_chemical_formula_sum   'Sr4 Ag2 B2'
_cell_volume   246.71
_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
  Sr  Sr0  2  0.0  0.0  0.35  1.0
  Sr  Sr1  2  0.0  0.0  0.94  1.0
  Ag  Ag2  2  0.0  0.0  0.65  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Sr Sr Ag B
Sr Sr Ag B 0 2 o o o 0 3 o o + 1 3 o o o 1 2 o o o 