data_[Fe2Mo2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.9101]
_cell_length_b [18.5917]
_cell_length_c [8.4728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [FeMoSe3]
_chemical_formula_sum '[Fe2 Mo2 Se6]'
_cell_volume [773.4614]
_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
[
  Fe  Fe0  2  0.0000  0.5000  0.0000  1
  Mo  Mo1  2  0.2500  0.5000  0.3070  1
  Se  Se2  4  0.2500  0.4034  0.1202  1
  Se  Se3  2  0.2500  0.5000  0.6142  1
]