data_[Mg2B4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.3891]
_cell_length_b [3.3883]
_cell_length_c [9.6924]
_cell_angle_alpha [94.2801]
_cell_angle_beta [95.0155]
_cell_angle_gamma [115.9689]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgB2S]
_chemical_formula_sum '[Mg2 B4 S2]'
_cell_volume [98.8844]
_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  0.0056  0.5644  0.3264  1
  Mg  Mg1  1  0.1366  0.7049  0.6561  1
  B  B2  1  0.2304  0.6150  0.0806  1
  B  B3  1  0.2899  0.1531  0.1433  1
  B  B4  1  0.6714  0.5462  0.9952  1
  B  B5  1  0.7398  0.1034  0.0774  1
  S  S6  1  0.5437  0.4183  0.8027  1
  S  S7  1  0.7298  0.9770  0.4837  1
]