data_Y2BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   130.53
_cell_angle_beta   113.23
_cell_angle_gamma   87.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BiSe
_chemical_formula_sum   'Y2 Bi1 Se1'
_cell_volume   109.11
_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
  Y  Y2  1  0.0  0.01  0.14  1.0
  Y  Y3  1  0.29  0.0  0.81  1.0
  Bi  Bi0  1  0.0  0.0  0.95  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Y2BiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   66.77
_cell_angle_beta   65.27
_cell_angle_gamma   65.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BiSe
_chemical_formula_sum   'Y2 Bi1 Se1'
_cell_volume   109.11
_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
  Y  Y0  1  0.14  0.0  0.87  1.0
  Y  Y1  1  0.52  0.29  0.19  1.0
  Bi  Bi2  1  0.95  0.0  0.05  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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