data_ScBeO2F
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   3.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   ScBeO2F
_chemical_formula_sum   'Sc1 Be1 O2 F1'
_cell_volume   45.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.91  1.0
  Be  Be1  1  0.5  0.5  0.48  1.0
  O  O2  1  0.5  0.0  0.54  1.0
  O  O3  1  0.5  0.5  0.02  1.0
  F  F4  1  0.0  0.5  0.53  1.0

Sc Be O O F
data_ScBeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   3.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeO2F
_chemical_formula_sum   'Sc1 Be1 O2 F1'
_cell_volume   45.78
_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  Sc0  1  0.91  0.0  0.0  1.0
  Be  Be1  1  0.48  0.5  0.5  1.0
  O  O3  1  0.54  0.5  0.0  1.0
  O  O4  1  0.02  0.5  0.5  1.0
  F  F2  1  0.53  0.0  0.5  1.0
