data_[Mg2Ge2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9959]
_cell_length_b [6.7469]
_cell_length_c [7.1928]
_cell_angle_alpha [76.6988]
_cell_angle_beta [88.7163]
_cell_angle_gamma [89.7110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgGeSe2]
_chemical_formula_sum '[Mg2 Ge2 Se4]'
_cell_volume [188.6678]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.0000  1
  Mg  Mg1  1  0.5000  0.5000  0.0000  1
  Ge  Ge2  2  0.0108  0.7632  0.5660  1
  Se  Se3  2  0.0129  0.4030  0.7711  1
  Se  Se4  2  0.4943  0.1111  0.2185  1
]