data_NdScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   150.77
_cell_angle_beta   150.77
_cell_angle_gamma   41.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdScSi
_chemical_formula_sum   'Nd2 Sc2 Si2'
_cell_volume   145.99
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.0  0.0  0.75  1.0
  Nd  Nd1  1  0.0  0.0  0.13  1.0
  Sc  Sc2  1  0.14  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.14  0.0  1.0
  Si  Si4  1  0.0  0.0  0.95  1.0
  Si  Si5  1  0.0  0.0  0.93  1.0

data_NdScSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   110.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NdScSi
_chemical_formula_sum   'Nd4 Sc4 Si4'
_cell_volume   291.97
_cell_formula_units_Z   4
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
  Nd  Nd0  2  0.13  0.0  0.13  1.0
  Nd  Nd1  2  0.25  0.5  0.75  1.0
  Sc  Sc2  4  0.43  0.43  0.86  1.0
  Si  Si3  2  0.43  0.5  0.93  1.0
  Si  Si4  2  0.45  0.5  0.95  1.0

Nd Nd Sc Sc Si Si
Nd Nd Sc Sc Si Si 0 3 o o + 0 2 o o + 1 5 o o - 1 4 o o - 2 5 o o - 2 4 o o - 2 3 o o o 3 5 o o - 3 4 o o - 4 5 o o o 