data_CaAgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.61
_cell_length_c   3.8
_cell_angle_alpha   71.3
_cell_angle_beta   69.32
_cell_angle_gamma   39.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgSe
_chemical_formula_sum   'Ca1 Ag1 Se1'
_cell_volume   71.64
_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  0.62  0.76  0.81  1.0
  Ag  Ag0  1  0.62  0.76  0.02  1.0
  Se  Se2  1  0.62  0.76  0.09  1.0

data_CaAgSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   9.92
_cell_length_c   3.8
_cell_angle_alpha   90.0
_cell_angle_beta   133.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAgSe
_chemical_formula_sum   'Ca2 Ag2 Se2'
_cell_volume   143.29
_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  0.31  0.5  0.57  1.0
  Ag  Ag1  2  0.1  0.5  0.36  1.0
  Se  Se2  2  0.04  0.5  0.3  1.0

Ca Ag Se