data_[Mg1Zn3S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.3693]
_cell_length_b [3.9004]
_cell_length_c [6.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgZn3S4]
_chemical_formula_sum '[Mg1 Zn3 S4]'
_cell_volume [167.9031]
_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  0.4989  0.0000  0.3330  1.0
  Zn  Zn1  1  0.0007  0.0000  0.6688  1.0
  Zn  Zn2  1  0.0009  0.5000  0.1647  1.0
  Zn  Zn3  1  0.5002  0.5000  0.8335  1.0
  S  S4  1  0.3702  0.5000  0.1578  1.0
  S  S5  1  0.3731  0.0000  0.6754  1.0
  S  S6  1  0.8741  0.5000  0.8330  1.0
  S  S7  1  0.8859  0.0000  0.3339  1.0
]