data_CrAg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAg2Se
_chemical_formula_sum   'Cr1 Ag2 Se1'
_cell_volume   69.45
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.76  0.0  0.26  1.0
  Ag  Ag1  1  0.76  0.0  0.11  1.0
  Se  Se3  1  0.0  0.0  0.68  1.0

data_CrAg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAg2Se
_chemical_formula_sum   'Cr1 Ag2 Se1'
_cell_volume   69.45
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.76  0.0  0.11  1.0
  Ag  Ag2  1  0.76  0.0  0.26  1.0
  Se  Se3  1  0.0  0.0  0.68  1.0

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