data_AgGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   139.69
_cell_angle_beta   139.69
_cell_angle_gamma   58.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgGe2Se
_chemical_formula_sum   'Ag1 Ge2 Se1'
_cell_volume   82.7
_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  0.01  0.55  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.01  0.0  0.55  1.0
  Se  Se3  1  0.0  0.0  0.1  1.0

data_AgGe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   5.84
_cell_angle_alpha   110.16
_cell_angle_beta   110.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgGe2Se
_chemical_formula_sum   'Ag1 Ge2 Se1'
_cell_volume   82.7
_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  0.54  0.55  0.54  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.55  0.54  0.54  1.0
  Se  Se3  1  0.1  0.1  0.1  1.0

Ag Ge Ge Se