data_Ca2FeCuSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   14.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeCuSO3
_chemical_formula_sum   'Ca4 Fe2 Cu2 S2 O6'
_cell_volume   223.95
_cell_formula_units_Z   2
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  0.94  0.0  0.81  1.0
  Ca  Ca1  1  0.0  0.94  0.1  1.0
  Ca  Ca2  1  0.94  0.0  0.17  1.0
  Ca  Ca3  1  0.0  0.94  0.74  1.0
  Fe  Fe4  1  0.0  0.94  0.59  1.0
  Fe  Fe5  1  0.94  0.0  0.32  1.0
  Cu  Cu6  1  0.0  0.0  0.0  1.0
  Cu  Cu7  1  0.94  0.94  0.0  1.0
  S  S8  1  0.94  0.0  0.47  1.0
  S  S9  1  0.0  0.94  0.44  1.0
  O  O10  1  0.94  0.0  0.4  1.0
  O  O11  1  0.0  0.94  0.51  1.0
  O  O12  1  0.94  0.94  0.64  1.0
  O  O13  1  0.0  0.0  0.64  1.0
  O  O14  1  0.0  0.0  0.26  1.0
  O  O15  1  0.94  0.94  0.26  1.0

data_Ca2FeCuSO3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   14.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2FeCuSO3
_chemical_formula_sum   'Ca8 Fe4 Cu4 S4 O12'
_cell_volume   447.91
_cell_formula_units_Z   4
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
  Ca  Ca0  2  0.0  0.0  0.1  1.0
  Ca  Ca1  2  0.0  0.0  0.74  1.0
  Ca  Ca2  2  0.44  0.5  0.17  1.0
  Ca  Ca3  2  0.44  0.5  0.81  1.0
  Fe  Fe4  2  0.0  0.0  0.59  1.0
  Fe  Fe5  2  0.44  0.5  0.32  1.0
  Cu  Cu6  4  0.47  0.47  0.0  1.0
  S  S7  2  0.0  0.0  0.44  1.0
  S  S8  2  0.44  0.5  0.47  1.0
  O  O9  4  0.47  0.47  0.26  1.0
  O  O10  4  0.47  0.47  0.64  1.0
  O  O11  2  0.0  0.0  0.51  1.0
  O  O12  2  0.44  0.5  0.4  1.0

Ca Ca Ca Ca Fe Fe Cu Cu S S O O O O O O
Ca Ca Ca Ca Fe Fe Cu Cu S S O O O O O O 0 3 + - o 1 2 - + o 4 12 - o o 4 13 o + o 5 15 o - o 5 14 + o o 6 7 - - o 8 9 + - o 8 11 + - o 9 10 - + o 12 13 + + o 14 15 - - o 