data_[Mg2Be4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.2251]
_cell_length_b [10.6163]
_cell_length_c [16.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgBe2S3]
_chemical_formula_sum '[Mg2 Be4 S6]'
_cell_volume [1062.8660]
_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  2  0.2627  0.0000  0.5008  1
  Be  Be1  4  0.2491  0.3360  0.5014  1
  S  S2  4  0.0634  0.1862  0.4764  1
  S  S3  2  0.1279  0.5000  0.5437  1
]