data_ScBe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Os
_chemical_formula_sum   'Sc1 Be2 Os1'
_cell_volume   50.99
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.12  0.0  0.73  1.0
  Be  Be1  1  0.12  0.0  0.85  1.0
  Os  Os2  1  0.0  0.0  0.79  1.0

data_ScBe2Os
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScBe2Os
_chemical_formula_sum   'Sc1 Be2 Os1'
_cell_volume   51.0
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.12  0.0  0.73  1.0
  Be  Be2  1  0.12  0.0  0.85  1.0
  Os  Os3  1  0.0  0.0  0.79  1.0

Sc Be Be Os
Sc Be Be Os 0 2 o o - 1 3 o o o 2 3 o o o 