data_CaYSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   35.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYSe2
_chemical_formula_sum   'Ca1 Y1 Se2'
_cell_volume   104.22
_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  0.61  1.0
  Y  Y3  1  0.09  0.0  0.05  1.0
  Se  Se1  1  0.0  0.0  0.55  1.0
  Se  Se2  1  0.09  0.0  0.18  1.0

data_CaYSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.17
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   107.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYSe2
_chemical_formula_sum   'Ca1 Y1 Se2'
_cell_volume   104.22
_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  0.39  0.0  0.39  1.0
  Y  Y1  1  0.95  0.09  0.95  1.0
  Se  Se2  1  0.45  0.0  0.45  1.0
  Se  Se3  1  0.82  0.09  0.82  1.0

Ca Y Se Se
Ca Y Se Se 0 2 o o o 1 3 o o o 