data_[Mg4P4Se4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2568]
_cell_length_b [10.6671]
_cell_length_c [7.3629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgPSeS2]
_chemical_formula_sum '[Mg4 P4 Se4 S8]'
_cell_volume [473.6552]
_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
[
  Mg  Mg0  4  0.0000  0.3313  0.0000  1
  P  P1  4  0.0586  0.0000  0.1560  1
  Se  Se2  4  0.2480  0.0000  0.7487  1
  S  S3  8  0.2376  0.1613  0.2266  1
]