data_ScSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   150.5
_cell_angle_beta   140.44
_cell_angle_gamma   50.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Br
_chemical_formula_sum   'Sc1 Si2 Br1'
_cell_volume   79.72
_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  Sc1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.62  0.0  0.52  1.0
  Si  Si3  1  0.0  0.15  0.23  1.0
  Br  Br0  1  0.0  0.0  0.75  1.0

data_ScSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.29
_cell_length_c   6.34
_cell_angle_alpha   109.78
_cell_angle_beta   104.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Br
_chemical_formula_sum   'Sc1 Si2 Br1'
_cell_volume   79.72
_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  0.0  0.0  0.0  1.0
  Si  Si1  1  0.1  0.48  0.1  1.0
  Si  Si2  1  0.77  0.92  0.92  1.0
  Br  Br3  1  0.25  0.25  0.25  1.0

Sc Si Si Br