data_BaAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgSe2
_chemical_formula_sum   'Ba1 Ag1 Se2'
_cell_volume   121.73
_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
  Ba  Ba1  1  0.62  0.62  0.26  1.0
  Ag  Ag0  1  0.0  0.0  0.26  1.0
  Se  Se2  1  0.62  0.0  0.06  1.0
  Se  Se3  1  0.0  0.62  0.06  1.0

data_BaAgSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaAgSe2
_chemical_formula_sum   'Ba2 Ag2 Se4'
_cell_volume   243.46
_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
  Ba  Ba0  2  0.12  0.5  0.26  1.0
  Ag  Ag1  2  0.0  0.0  0.26  1.0
  Se  Se2  4  0.31  0.31  0.06  1.0

Ba Ag Se Se
Ba Ag Se Se 0 3 + o o 0 2 o + o 1 2 - o o 1 3 o - o 