data_[Mg2Fe1Mo1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1664]
_cell_length_b [5.1859]
_cell_length_c [5.5442]
_cell_angle_alpha [117.7888]
_cell_angle_beta [90.1487]
_cell_angle_gamma [119.7001]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2FeMoO6]
_chemical_formula_sum '[Mg2 Fe1 Mo1 O6]'
_cell_volume [108.7465]
_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
[
  Mg  Mg0  1  0.0254  0.0511  0.0675  1.0
  Mg  Mg1  1  0.5269  0.0444  0.5704  1.0
  Fe  Fe2  1  0.8178  0.6262  0.4350  1.0
  Mo  Mo3  1  0.3191  0.6333  0.9509  1.0
  O  O4  1  0.1077  0.8096  0.2360  1.0
  O  O5  1  0.2060  0.8070  0.7438  1.0
  O  O6  1  0.4302  0.5361  0.2453  1.0
  O  O7  1  0.5848  0.5297  0.7485  1.0
  O  O8  1  0.7054  0.1410  0.2429  1.0
  O  O9  1  0.9383  0.1448  0.7445  1.0
]