data_YMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   145.41
_cell_angle_beta   139.42
_cell_angle_gamma   54.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMo2Se
_chemical_formula_sum   'Y1 Mo2 Se1'
_cell_volume   76.65
_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  Y3  1  0.0  0.0  0.28  1.0
  Mo  Mo0  1  0.76  0.0  0.58  1.0
  Mo  Mo1  1  0.0  0.06  0.7  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_YMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.12
_cell_length_c   5.93
_cell_angle_alpha   110.29
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMo2Se
_chemical_formula_sum   'Y1 Mo2 Se1'
_cell_volume   76.65
_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  0.72  0.72  0.72  1.0
  Mo  Mo1  1  0.18  0.42  0.18  1.0
  Mo  Mo2  1  0.3  0.36  0.36  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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