data_ScNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   103.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Br
_chemical_formula_sum   'Sc1 Ni2 Br1'
_cell_volume   66.86
_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  0.41  0.0  0.37  1.0
  Ni  Ni1  1  0.93  0.0  0.72  1.0
  Ni  Ni2  1  0.61  0.63  0.91  1.0
  Br  Br0  1  0.75  0.63  0.64  1.0

data_ScNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   103.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Br
_chemical_formula_sum   'Sc1 Ni2 Br1'
_cell_volume   66.86
_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  0.41  0.0  0.37  1.0
  Ni  Ni1  1  0.61  0.63  0.91  1.0
  Ni  Ni2  1  0.93  0.0  0.72  1.0
  Br  Br3  1  0.75  0.63  0.64  1.0

Sc Ni Ni Br