data_ScCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.82
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuBr2
_chemical_formula_sum   'Sc1 Cu1 Br2'
_cell_volume   96.78
_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  0.98  0.0  0.84  1.0
  Cu  Cu2  1  0.45  0.91  0.47  1.0
  Br  Br0  1  0.99  0.91  0.54  1.0
  Br  Br1  1  0.91  0.0  0.97  1.0

data_ScCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.87
_cell_length_c   6.75
_cell_angle_alpha   104.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuBr2
_chemical_formula_sum   'Sc1 Cu1 Br2'
_cell_volume   96.78
_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  0.02  0.16  1.0
  Cu  Cu1  1  0.09  0.55  0.53  1.0
  Br  Br2  1  0.0  0.09  0.03  1.0
  Br  Br3  1  0.09  0.01  0.46  1.0

Sc Cu Br Br