data_Li2YSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   147.68
_cell_angle_beta   138.43
_cell_angle_gamma   53.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YSe
_chemical_formula_sum   'Li2 Y1 Se1'
_cell_volume   91.3
_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
  Li  Li0  1  0.77  0.0  0.42  1.0
  Li  Li1  1  0.0  0.26  0.27  1.0
  Y  Y3  1  0.0  0.0  0.69  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Li2YSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.52
_cell_length_c   6.37
_cell_angle_alpha   110.78
_cell_angle_beta   106.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YSe
_chemical_formula_sum   'Li2 Y1 Se1'
_cell_volume   91.3
_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
  Li  Li0  1  0.35  0.58  0.35  1.0
  Li  Li1  1  0.73  1.0  1.0  1.0
  Y  Y2  1  0.31  0.31  0.31  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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