data_ScCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.64
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   104.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoBr2
_chemical_formula_sum   'Sc1 Co1 Br2'
_cell_volume   77.62
_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
  Co  Co2  1  0.19  0.0  0.09  1.0
  Br  Br0  1  0.93  0.82  0.58  1.0
  Br  Br1  1  0.9  0.82  0.61  1.0

data_ScCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.64
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   104.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoBr2
_chemical_formula_sum   'Sc1 Co1 Br2'
_cell_volume   77.62
_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
  Co  Co1  1  0.19  0.0  0.09  1.0
  Br  Br2  1  0.9  0.82  0.61  1.0
  Br  Br3  1  0.93  0.82  0.58  1.0

Sc Co Br Br
Sc Co Br Br 0 1 o o o 2 3 o o o 