data_[Er4Mo8F44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Mo  2.1600  1.4500  0.7750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.6957]
_cell_length_b [9.8124]
_cell_length_c [10.6181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [ErMo2F11]
_chemical_formula_sum '[Er4 Mo8 F44]'
_cell_volume [801.8099]
_cell_formula_units_Z [4]
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
[
  Er  Er0  4  0.0000  0.5000  0.2500  1
  Mo  Mo1  8  0.1419  0.8186  0.0000  1
  F  F2  16  0.0945  0.3179  0.3599  1
  F  F3  16  0.2317  0.4293  0.1332  1
  F  F4  8  0.1315  0.2148  0.0000  1
  F  F5  4  0.0000  0.0000  0.0000  1
]