data_Ca2GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.65
_cell_length_b   8.14
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GeS4
_chemical_formula_sum   'Ca8 Ge4 S16'
_cell_volume   703.32
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.0  0.07  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.74  0.04  0.1  1.0
  Ca  Ca3  1  0.57  0.04  0.06  1.0
  Ca  Ca4  1  0.83  0.07  0.16  1.0
  Ca  Ca5  1  0.83  0.0  0.16  1.0
  Ca  Ca6  1  0.08  0.11  0.27  1.0
  Ca  Ca7  1  0.91  0.11  0.23  1.0
  Ge  Ge8  1  0.53  0.11  0.59  1.0
  Ge  Ge9  1  0.36  0.11  0.58  1.0
  Ge  Ge10  1  0.29  0.04  0.75  1.0
  Ge  Ge11  1  0.12  0.04  0.74  1.0
  S  S12  1  0.62  0.11  0.46  1.0
  S  S13  1  0.29  0.04  0.53  1.0
  S  S14  1  0.5  0.35  0.55  1.0
  S  S15  1  0.5  0.86  0.55  1.0
  S  S16  1  0.33  0.35  0.62  1.0
  S  S17  1  0.33  0.86  0.62  1.0
  S  S18  1  0.11  0.04  0.63  1.0
  S  S19  1  0.79  0.11  0.7  1.0
  S  S20  1  0.86  0.04  0.63  1.0
  S  S21  1  0.54  0.11  0.7  1.0
  S  S22  1  0.32  0.28  0.71  1.0
  S  S23  1  0.32  0.79  0.71  1.0
  S  S24  1  0.15  0.28  0.78  1.0
  S  S25  1  0.15  0.79  0.78  1.0
  S  S26  1  0.37  0.11  0.8  1.0
  S  S27  1  0.03  0.04  0.87  1.0

data_Ca2GeS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.33
_cell_length_b   8.14
_cell_length_c   13.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GeS4
_chemical_formula_sum   'Ca8 Ge4 S16'
_cell_volume   703.32
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.93  0.0  1.0
  Ca  Ca2  1  0.73  0.89  0.92  1.0
  Ca  Ca3  1  0.77  0.89  0.09  1.0
  Ca  Ca4  1  0.84  0.0  0.17  1.0
  Ca  Ca5  1  0.84  0.93  0.17  1.0
  Ca  Ca6  1  0.9  0.96  0.26  1.0
  Ca  Ca7  1  0.94  0.96  0.43  1.0
  Ge  Ge8  1  0.25  0.96  0.71  1.0
  Ge  Ge9  1  0.26  0.96  0.88  1.0
  Ge  Ge10  1  0.41  0.89  0.47  1.0
  Ge  Ge11  1  0.42  0.89  0.64  1.0
  S  S12  1  0.13  0.96  0.97  1.0
  S  S13  1  0.2  0.89  0.63  1.0
  S  S14  1  0.22  0.21  0.85  1.0
  S  S15  1  0.22  0.72  0.85  1.0
  S  S16  1  0.29  0.21  0.68  1.0
  S  S17  1  0.29  0.72  0.68  1.0
  S  S18  1  0.3  0.89  0.21  1.0
  S  S19  1  0.3  0.89  0.46  1.0
  S  S20  1  0.37  0.96  0.89  1.0
  S  S21  1  0.37  0.96  0.14  1.0
  S  S22  1  0.38  0.14  0.67  1.0
  S  S23  1  0.38  0.65  0.67  1.0
  S  S24  1  0.45  0.14  0.5  1.0
  S  S25  1  0.45  0.65  0.5  1.0
  S  S26  1  0.47  0.96  0.71  1.0
  S  S27  1  0.54  0.89  0.38  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ge Ge Ge Ge S S S S S S S S S S S S S S S S