data_[Zr3Sc3Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1160]
_cell_length_b [3.1160]
_cell_length_c [27.7653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrScMo2]
_chemical_formula_sum '[Zr3 Sc3 Mo6]'
_cell_volume [233.4704]
_cell_formula_units_Z [3]
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
[
  Zr  Zr0  3  0.0000  0.0000  0.2589  1
  Sc  Sc1  3  0.0000  0.0000  0.4913  1
  Mo  Mo2  3  0.0000  0.0000  0.0073  1
  Mo  Mo3  3  0.0000  0.0000  0.7424  1
]