data_[Ca2Ge2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2430]
_cell_length_b [4.0856]
_cell_length_c [12.2588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaGeSe2]
_chemical_formula_sum '[Ca2 Ge2 Se4]'
_cell_volume [209.8528]
_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  2  0.3233  0.2500  0.6280  1
  Ge  Ge1  2  0.1298  0.2500  0.1511  1
  Se  Se2  2  0.1807  0.2500  0.3759  1
  Se  Se3  2  0.4881  0.2500  0.8629  1
]