data_AgBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   27.61
_cell_angle_beta   27.61
_cell_angle_gamma   27.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgBSe2
_chemical_formula_sum   'Ag1 B1 Se2'
_cell_volume   67.3
_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
  Ag  Ag0  1  0.0  0.0  0.21  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.88  1.0
  Se  Se3  1  0.0  0.0  0.54  1.0

data_AgBSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   3.38
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AgBSe2
_chemical_formula_sum   'Ag2 B2 Se4'
_cell_volume   134.6
_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
  Ag  Ag0  2  -0.0  0.0  0.79  1.0
  B  B1  2  -0.0  0.0  0.0  1.0
  Se  Se2  2  -0.0  0.0  0.12  1.0
  Se  Se3  2  0.0  0.0  0.46  1.0

Ag B Se Se
Ag B Se Se 0 1 o o o 0 3 o o o 1 2 o o - 2 3 o o o 