data_ScNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Cl
_chemical_formula_sum   'Sc1 Ni2 Cl1'
_cell_volume   68.85
_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  0.13  0.0  0.8  1.0
  Ni  Ni1  1  0.13  0.0  0.25  1.0
  Ni  Ni2  1  0.0  0.0  0.44  1.0
  Cl  Cl0  1  0.0  0.0  0.2  1.0

data_ScNi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Cl
_chemical_formula_sum   'Sc1 Ni2 Cl1'
_cell_volume   68.85
_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  0.13  0.0  0.8  1.0
  Ni  Ni1  1  0.0  0.0  0.44  1.0
  Ni  Ni2  1  0.13  0.0  0.25  1.0
  Cl  Cl3  1  0.0  0.0  0.2  1.0

Sc Ni Ni Cl