data_CaAg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   3.95
_cell_angle_alpha   107.11
_cell_angle_beta   107.11
_cell_angle_gamma   130.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg2Se
_chemical_formula_sum   'Ca1 Ag2 Se1'
_cell_volume   97.76
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.04  0.04  0.42  1.0
  Ag  Ag1  1  0.04  0.96  0.42  1.0
  Se  Se3  1  0.84  0.0  0.0  1.0

data_CaAg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.07
_cell_length_c   6.71
_cell_angle_alpha   107.62
_cell_angle_beta   107.07
_cell_angle_gamma   90.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg2Se
_chemical_formula_sum   'Ca1 Ag2 Se1'
_cell_volume   97.76
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.54  0.96  0.91  1.0
  Ag  Ag2  1  0.63  0.96  0.0  1.0
  Se  Se3  1  0.0  0.16  0.16  1.0

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