data_LaScNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   138.59
_cell_angle_beta   138.59
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScNi2
_chemical_formula_sum   'La1 Sc1 Ni2'
_cell_volume   74.73
_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
  La  La0  1  0.97  0.0  0.41  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.82  1.0
  Ni  Ni2  1  0.0  0.97  0.41  1.0

data_LaScNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.57
_cell_angle_alpha   110.7
_cell_angle_beta   110.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScNi2
_chemical_formula_sum   'La1 Sc1 Ni2'
_cell_volume   74.73
_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
  La  La0  1  0.41  0.44  0.44  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.44  0.41  0.44  1.0
  Ni  Ni3  1  0.82  0.82  0.82  1.0

La Sc Ni Ni
La Sc Ni Ni 0 3 + - o 1 2 o o - 