data_AgGeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   159.53
_cell_angle_beta   159.53
_cell_angle_gamma   29.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgGeSe
_chemical_formula_sum   'Ag1 Ge1 Se1'
_cell_volume   62.34
_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  0.42  1.0
  Ge  Ge1  1  0.0  0.0  0.49  1.0
  Se  Se2  1  0.0  0.0  0.02  1.0

data_AgGeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   104.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AgGeSe
_chemical_formula_sum   'Ag2 Ge2 Se2'
_cell_volume   124.68
_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  0.42  0.0  0.42  1.0
  Ge  Ge1  2  0.49  0.0  0.49  1.0
  Se  Se2  2  0.02  0.0  0.02  1.0

Ag Ge Se