data_ScGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   4.63
_cell_angle_alpha   98.06
_cell_angle_beta   98.06
_cell_angle_gamma   34.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Br
_chemical_formula_sum   'Sc1 Ge2 Br1'
_cell_volume   85.4
_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
  Ge  Ge1  1  0.99  0.0  0.96  1.0
  Ge  Ge2  1  0.37  0.0  0.62  1.0
  Br  Br0  1  0.18  0.0  0.29  1.0

data_ScGe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.63
_cell_length_c   5.77
_cell_angle_alpha   98.06
_cell_angle_beta   107.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Br
_chemical_formula_sum   'Sc1 Ge2 Br1'
_cell_volume   85.4
_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
  Ge  Ge1  1  0.0  0.62  0.37  1.0
  Ge  Ge2  1  0.0  0.96  0.99  1.0
  Br  Br3  1  0.0  0.29  0.18  1.0

Sc Ge Ge Br