data_[Sr4Ca1S4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8146]
_cell_length_b [5.1578]
_cell_length_c [16.3468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sr4Ca(SO4)4]
_chemical_formula_sum '[Sr4 Ca1 S4 O16]'
_cell_volume [403.7872]
_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  0.2135  0.0000  0.4120  1
  Sr  Sr1  1  0.4239  0.0000  0.8513  1
  Sr  Sr2  1  0.4751  0.5000  0.1710  1
  Sr  Sr3  1  0.8479  0.5000  0.5861  1
  Ca  Ca4  1  0.9374  0.5000  0.0008  1
  S  S5  1  0.4080  0.0000  0.6131  1
  S  S6  1  0.6636  0.5000  0.3858  1
  S  S7  1  0.9550  0.0000  0.1774  1
  S  S8  1  0.9717  0.5000  0.8155  1
  O  O9  2  0.0171  0.2395  0.1301  1
  O  O10  2  0.2989  0.2345  0.5648  1
  O  O11  2  0.7623  0.2650  0.4348  1
  O  O12  2  0.9044  0.2658  0.8657  1
  O  O13  1  0.1330  0.0000  0.2569  1
  O  O14  1  0.2763  0.5000  0.8085  1
  O  O15  1  0.3177  0.0000  0.6960  1
  O  O16  1  0.3515  0.5000  0.3773  1
  O  O17  1  0.6532  0.0000  0.1890  1
  O  O18  1  0.7180  0.0000  0.6144  1
  O  O19  1  0.7714  0.5000  0.3051  1
  O  O20  1  0.8064  0.5000  0.7352  1
]