data_[Mo3Se7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0924]
_cell_length_b [7.9628]
_cell_length_c [18.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [91.6206]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo3Se7]
_chemical_formula_sum '[Mo3 Se7]'
_cell_volume [903.3359]
_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
[
  Mo  Mo0  1  0.0291  0.0300  0.5093  1
  Mo  Mo1  1  0.3943  0.2931  0.5024  1
  Mo  Mo2  1  0.4810  0.6476  0.4846  1
  Se  Se3  1  0.1368  0.2180  0.4091  1
  Se  Se4  1  0.2309  0.8077  0.4198  1
  Se  Se5  1  0.2667  0.5133  0.5785  1
  Se  Se6  1  0.2917  0.0761  0.5993  1
  Se  Se7  1  0.6114  0.4425  0.4045  1
  Se  Se8  1  0.7534  0.2056  0.5533  1
  Se  Se9  1  0.8046  0.7661  0.5391  1
]