data_[Mg1Mo6Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8088]
_cell_length_b [6.8610]
_cell_length_c [6.8791]
_cell_angle_alpha [91.1119]
_cell_angle_beta [94.2095]
_cell_angle_gamma [94.9751]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg(Mo3Se4)2]
_chemical_formula_sum '[Mg1 Mo6 Se8]'
_cell_volume [319.1719]
_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  0.8818  0.0829  0.0038  1.0
  Mo  Mo1  1  0.2360  0.4131  0.5451  1.0
  Mo  Mo2  1  0.4103  0.5528  0.2340  1.0
  Mo  Mo3  1  0.4558  0.7642  0.5813  1.0
  Mo  Mo4  1  0.5424  0.2353  0.4215  1.0
  Mo  Mo5  1  0.5827  0.4482  0.7655  1.0
  Mo  Mo6  1  0.7641  0.5879  0.4552  1.0
  Se  Se7  1  0.1311  0.7321  0.3677  1.0
  Se  Se8  1  0.2113  0.2183  0.2142  1.0
  Se  Se9  1  0.2731  0.6186  0.8648  1.0
  Se  Se10  1  0.3746  0.1178  0.7338  1.0
  Se  Se11  1  0.6291  0.8799  0.2629  1.0
  Se  Se12  1  0.7262  0.3877  0.1347  1.0
  Se  Se13  1  0.7951  0.7732  0.7832  1.0
  Se  Se14  1  0.8704  0.2631  0.6334  1.0
]