data_ScNiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   147.38
_cell_angle_beta   147.38
_cell_angle_gamma   46.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiBr
_chemical_formula_sum   'Sc1 Ni1 Br1'
_cell_volume   57.41
_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  Sc2  1  0.0  0.0  0.34  1.0
  Ni  Ni1  1  0.0  0.0  0.32  1.0
  Br  Br0  1  0.0  0.0  0.04  1.0

data_ScNiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   113.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScNiBr
_chemical_formula_sum   'Sc2 Ni2 Br2'
_cell_volume   114.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.34  0.0  0.34  1.0
  Ni  Ni1  2  0.32  0.0  0.32  1.0
  Br  Br2  2  0.04  0.0  0.04  1.0

Sc Ni Br
Sc Ni Br 0 1 o o o 0 2 o o o 1 2 o o o 