data_[Cs1Sc1Mo2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9144]
_cell_length_b [5.9144]
_cell_length_c [8.3206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsSc(MoO4)2]
_chemical_formula_sum '[Cs1 Sc1 Mo2 O8]'
_cell_volume [252.0624]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  1  0.0000  0.0000  0.0000  1.0
  Mo  Mo2  2  0.3333  0.6667  0.2179  1.0
  O  O3  6  0.1654  0.8346  0.1506  1.0
  O  O4  2  0.3333  0.6667  0.4287  1.0
]