data_MnZn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn3S4
_chemical_formula_sum   'Mn1 Zn3 S4'
_cell_volume   166.05
_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
  Mn  Mn0  1  0.0  0.0  0.16  1.0
  Zn  Zn1  1  0.0  0.0  0.54  1.0
  Zn  Zn2  1  0.0  0.24  0.69  1.0
  Zn  Zn3  1  0.0  0.24  0.4  1.0
  S  S4  1  0.0  0.0  0.75  1.0
  S  S5  1  0.0  0.0  0.18  1.0
  S  S6  1  0.0  0.24  0.04  1.0
  S  S7  1  0.0  0.24  0.33  1.0

data_MnZn3S4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   6.72
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnZn3S4
_chemical_formula_sum   'Mn2 Zn6 S8'
_cell_volume   332.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mn  Mn0  2  0.0  0.0  0.16  1.0
  Zn  Zn1  2  0.0  0.0  0.54  1.0
  Zn  Zn2  2  0.24  0.0  0.4  1.0
  Zn  Zn3  2  0.24  0.0  0.69  1.0
  S  S4  2  0.0  0.0  0.18  1.0
  S  S5  2  0.0  0.0  0.75  1.0
  S  S6  2  0.24  0.0  0.04  1.0
  S  S7  2  0.24  0.0  0.33  1.0

Mn Zn Zn Zn S S S S
Mn Zn Zn Zn S S S S 0 5 o o o 0 6 o o o 1 3 o o o 1 2 o o o 2 4 o o o 3 7 o o o 5 6 o o o 