data_ScCrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   148.81
_cell_angle_beta   130.19
_cell_angle_gamma   59.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrBr2
_chemical_formula_sum   'Sc1 Cr1 Br2'
_cell_volume   93.13
_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  0.63  1.0
  Cr  Cr2  1  0.66  0.0  0.2  1.0
  Br  Br0  1  0.66  0.0  0.37  1.0
  Br  Br1  1  0.0  0.0  0.9  1.0

data_ScCrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.22
_cell_length_c   6.19
_cell_angle_alpha   114.91
_cell_angle_beta   105.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrBr2
_chemical_formula_sum   'Sc1 Cr1 Br2'
_cell_volume   93.13
_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  0.63  0.63  1.0
  Cr  Cr1  1  0.0  0.2  0.54  1.0
  Br  Br2  1  0.0  0.37  0.7  1.0
  Br  Br3  1  0.0  0.9  0.9  1.0

Sc Cr Br Br