data_YSc2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   3.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Os
_chemical_formula_sum   'Y1 Sc2 Os1'
_cell_volume   84.22
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.65  0.31  0.89  1.0
  Sc  Sc2  1  0.65  0.69  0.89  1.0
  Os  Os0  1  0.29  0.0  0.0  1.0

data_YSc2Os
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.78
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   YSc2Os
_chemical_formula_sum   'Y1 Sc2 Os1'
_cell_volume   84.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.89  0.31  0.65  1.0
  Os  Os2  1  -0.0  0.0  0.29  1.0

Y Sc Sc Os
Y Sc Sc Os 0 3 o o o 0 2 - - - 1 3 o o + 1 2 o o o 