data_[Sr2Ca2Ge2S8]
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
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6705]
_cell_length_b [6.7414]
_cell_length_c [8.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrCaGeS4]
_chemical_formula_sum '[Sr2 Ca2 Ge2 S8]'
_cell_volume [346.4023]
_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
[
  Sr  Sr0  2  0.2534  0.2500  0.0623  1.0
  Ca  Ca1  2  0.2266  0.2500  0.5549  1.0
  Ge  Ge2  2  0.2347  0.7500  0.3137  1.0
  S  S3  4  0.0083  0.0026  0.2575  1.0
  S  S4  2  0.4267  0.7500  0.1312  1.0
  S  S5  2  0.4285  0.7500  0.5873  1.0
]