data_Cd2AgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2AgSe
_chemical_formula_sum   'Cd2 Ag1 Se1'
_cell_volume   85.35
_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
  Cd  Cd1  1  0.05  0.0  0.32  1.0
  Cd  Cd2  1  0.05  0.0  0.2  1.0
  Ag  Ag0  1  0.0  0.0  0.26  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Cd2AgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2AgSe
_chemical_formula_sum   'Cd2 Ag1 Se1'
_cell_volume   85.35
_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
  Cd  Cd0  1  0.05  0.0  0.2  1.0
  Cd  Cd1  1  0.05  0.0  0.32  1.0
  Ag  Ag2  1  0.0  0.0  0.26  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Cd Cd Ag Se
Cd Cd Ag Se 0 2 o o o 1 2 o o o 1 3 o o o 