data_LaY2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   3.81
_cell_angle_alpha   106.97
_cell_angle_beta   106.97
_cell_angle_gamma   118.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Se
_chemical_formula_sum   'La1 Y2 Se1'
_cell_volume   115.68
_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
  La  La0  1  0.31  0.0  0.0  1.0
  Y  Y2  1  0.56  0.8  0.56  1.0
  Y  Y3  1  0.56  0.2  0.56  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_LaY2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.43
_cell_length_c   6.5
_cell_angle_alpha   114.64
_cell_angle_beta   106.97
_cell_angle_gamma   90.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Se
_chemical_formula_sum   'La1 Y2 Se1'
_cell_volume   115.68
_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
  La  La0  1  0.0  0.0  0.31  1.0
  Y  Y1  1  0.36  0.8  0.36  1.0
  Y  Y2  1  0.76  0.2  0.77  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

La Y Y Se
La Y Y Se 0 3 o o o 0 2 o o o 1 2 o + o 1 3 + + + 