data_[Sr1Ge1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1703]
_cell_length_b [4.1010]
_cell_length_c [5.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrGeS2]
_chemical_formula_sum '[Sr1 Ge1 S2]'
_cell_volume [95.6529]
_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  0.3591  0.5000  0.9776  1.0
  Ge  Ge1  1  0.9867  0.0000  0.5050  1.0
  S  S2  1  0.6413  0.5000  0.5329  1.0
  S  S3  1  0.8982  0.0000  0.0951  1.0
]