data_[Sc2Ni2Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.8951]
_cell_length_b [5.5245]
_cell_length_c [6.3331]
_cell_angle_alpha [77.5038]
_cell_angle_beta [85.0520]
_cell_angle_gamma [75.5465]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScNiMo]
_chemical_formula_sum '[Sc2 Ni2 Mo2]'
_cell_volume [95.7073]
_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
[
  Sc  Sc0  1  0.6412  0.7338  0.0184  1
  Sc  Sc1  1  0.7269  0.8073  0.4634  1
  Ni  Ni2  1  0.0682  0.0120  0.7257  1
  Ni  Ni3  1  0.9548  0.1624  0.0944  1
  Mo  Mo4  1  0.3033  0.3423  0.3770  1
  Mo  Mo5  1  0.3899  0.4038  0.7592  1
]