data_ScCdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   125.09
_cell_angle_beta   125.09
_cell_angle_gamma   81.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCdBr2
_chemical_formula_sum   'Sc1 Cd1 Br2'
_cell_volume   99.21
_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
  Cd  Cd2  1  0.0  0.0  0.06  1.0
  Br  Br0  1  0.47  0.0  0.03  1.0
  Br  Br1  1  0.0  0.47  0.03  1.0

data_ScCdBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   130.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCdBr2
_chemical_formula_sum   'Sc2 Cd2 Br4'
_cell_volume   198.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  0.44  0.5  0.94  1.0
  Br  Br2  4  0.2  0.24  0.44  1.0

Sc Cd Br Br