data_Ca2AgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   32.44
_cell_angle_beta   32.44
_cell_angle_gamma   32.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgSe
_chemical_formula_sum   'Ca2 Ag1 Se1'
_cell_volume   112.24
_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  Ca1  1  0.0  0.0  0.1  1.0
  Ca  Ca2  1  0.0  0.0  0.48  1.0
  Ag  Ag0  1  0.0  0.0  0.79  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ca2AgSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.35
_cell_length_b   4.25
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   108.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2AgSe
_chemical_formula_sum   'Ca4 Ag2 Se2'
_cell_volume   224.48
_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
  Ca  Ca0  2  0.0  0.0  0.52  1.0
  Ca  Ca1  2  0.0  0.0  0.9  1.0
  Ag  Ag2  2  0.0  0.0  0.21  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

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