data_Sr3Cr2Cu2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.46
_cell_length_b   13.46
_cell_length_c   13.46
_cell_angle_alpha   163.08
_cell_angle_beta   163.08
_cell_angle_gamma   24.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Cr2Cu2S2O5
_chemical_formula_sum   'Sr3 Cr2 Cu2 S2 O5'
_cell_volume   206.31
_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
  Sr  Sr0  1  0.0  0.0  0.16  1.0
  Sr  Sr1  1  0.0  0.0  0.88  1.0
  Sr  Sr2  1  0.0  0.0  0.45  1.0
  Cr  Cr3  1  0.0  0.0  0.91  1.0
  Cr  Cr4  1  0.0  0.0  0.41  1.0
  Cu  Cu5  1  0.0  0.98  0.58  1.0
  Cu  Cu6  1  0.98  0.0  0.58  1.0
  S  S7  1  0.0  0.0  0.19  1.0
  S  S8  1  0.0  0.0  0.13  1.0
  O  O9  1  0.0  0.98  0.16  1.0
  O  O10  1  0.98  0.0  0.16  1.0
  O  O11  1  0.98  0.0  0.01  1.0
  O  O12  1  0.0  0.98  0.01  1.0
  O  O13  1  0.0  0.0  0.0  1.0

data_Sr3Cr2Cu2S2O5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   13.46
_cell_angle_alpha   90.0
_cell_angle_beta   102.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr3Cr2Cu2S2O5
_chemical_formula_sum   'Sr6 Cr4 Cu4 S4 O10'
_cell_volume   412.62
_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
  Sr  Sr0  2  0.0  0.0  0.12  1.0
  Sr  Sr1  2  0.0  0.0  0.55  1.0
  Sr  Sr2  2  0.0  0.0  0.84  1.0
  Cr  Cr3  2  0.0  0.0  0.09  1.0
  Cr  Cr4  2  0.0  0.0  0.59  1.0
  Cu  Cu5  4  0.49  0.49  0.4  1.0
  S  S6  2  0.0  0.0  0.81  1.0
  S  S7  2  0.0  0.0  0.87  1.0
  O  O8  4  0.49  0.49  0.82  1.0
  O  O9  4  0.49  0.49  0.97  1.0
  O  O10  2  0.0  0.0  0.0  1.0

Sr Sr Sr Cr Cr Cu Cu S S O O O O O