data_ScCdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   139.85
_cell_angle_beta   139.85
_cell_angle_gamma   58.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCdBr2
_chemical_formula_sum   'Sc1 Cd1 Br2'
_cell_volume   100.29
_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  0.14  0.73  1.0
  Br  Br0  1  0.14  0.0  0.73  1.0
  Br  Br1  1  0.0  0.0  0.46  1.0

data_ScCdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   6.24
_cell_angle_alpha   110.08
_cell_angle_beta   110.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCdBr2
_chemical_formula_sum   'Sc1 Cd1 Br2'
_cell_volume   100.29
_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
  Cd  Cd1  1  0.59  0.73  0.59  1.0
  Br  Br2  1  0.46  0.46  0.46  1.0
  Br  Br3  1  0.73  0.59  0.59  1.0

Sc Cd Br Br
Sc Cd Br Br 0 1 o o - 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 