data_SrAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   122.19
_cell_angle_beta   122.19
_cell_angle_gamma   86.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAgSe2
_chemical_formula_sum   'Sr1 Ag1 Se2'
_cell_volume   97.32
_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  Sr3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.81  1.0
  Se  Se1  1  0.0  0.53  0.91  1.0
  Se  Se2  1  0.53  0.0  0.91  1.0

data_SrAgSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   133.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrAgSe2
_chemical_formula_sum   'Sr2 Ag2 Se4'
_cell_volume   194.63
_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  0.0  1.0
  Ag  Ag1  2  0.0  0.0  0.81  1.0
  Se  Se2  4  0.24  0.24  0.38  1.0

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