data_ScNi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   37.62
_cell_angle_beta   37.62
_cell_angle_gamma   37.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Te
_chemical_formula_sum   'Sc1 Ni2 Te1'
_cell_volume   68.48
_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  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.51  1.0
  Ni  Ni1  1  0.0  0.0  0.91  1.0
  Te  Te3  1  0.0  0.0  0.21  1.0

data_ScNi2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   3.8
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   111.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScNi2Te
_chemical_formula_sum   'Sc2 Ni4 Te2'
_cell_volume   136.96
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  2  -0.0  0.0  0.49  1.0
  Ni  Ni2  2  -0.0  0.0  0.09  1.0
  Te  Te3  2  -0.0  0.0  0.79  1.0

Sc Ni Ni Te
Sc Ni Ni Te 0 2 o o - 0 3 o o o 1 3 o o o 