data_ScNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   2.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiMo2
_chemical_formula_sum   'Sc1 Ni1 Mo2'
_cell_volume   63.46
_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  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.62  0.0  0.0  1.0
  Mo  Mo0  1  0.31  0.24  0.35  1.0
  Mo  Mo1  1  0.31  0.76  0.35  1.0

data_ScNiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   119.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiMo2
_chemical_formula_sum   'Sc1 Ni1 Mo2'
_cell_volume   63.46
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.62  0.0  1.0
  Mo  Mo2  1  0.35  0.31  0.76  1.0
  Mo  Mo3  1  0.35  0.31  0.24  1.0

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