data_MgZn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   3.9
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3S4
_chemical_formula_sum   'Mg1 Zn3 S4'
_cell_volume   167.9
_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  0.19  0.0  0.51  1.0
  Zn  Zn1  1  0.18  0.95  0.13  1.0
  Zn  Zn2  1  0.36  0.95  0.65  1.0
  Zn  Zn3  1  0.36  0.0  0.24  1.0
  S  S4  1  0.73  0.0  0.5  1.0
  S  S5  1  0.8  0.95  0.13  1.0
  S  S6  1  0.01  0.95  0.69  1.0
  S  S7  1  0.99  0.0  0.19  1.0

data_MgZn3S4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   6.37
_cell_length_c   6.76
_cell_angle_alpha   90.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3S4
_chemical_formula_sum   'Mg1 Zn3 S4'
_cell_volume   167.9
_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  0.0  0.81  0.49  1.0
  Zn  Zn1  1  0.0  0.64  0.76  1.0
  Zn  Zn2  1  0.05  0.64  0.35  1.0
  Zn  Zn3  1  0.05  0.82  0.87  1.0
  S  S4  1  0.0  0.01  0.81  1.0
  S  S5  1  0.0  0.27  0.5  1.0
  S  S6  1  0.05  0.2  0.87  1.0
  S  S7  1  0.05  0.99  0.31  1.0

Mg Zn Zn Zn S S S S