data_[Ca1Ge3Se4]
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 [Pm]
_cell_length_a [4.1936]
_cell_length_b [4.0545]
_cell_length_c [11.4214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaGe3Se4]
_chemical_formula_sum '[Ca1 Ge3 Se4]'
_cell_volume [194.1869]
_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
[
  Ca  Ca0  1  0.8962  0.0000  0.6197  1
  Ge  Ge1  1  0.1439  0.5000  0.3651  1
  Ge  Ge2  1  0.3481  0.5000  0.8670  1
  Ge  Ge3  1  0.6583  0.0000  0.1236  1
  Se  Se4  1  0.0583  0.5000  0.1454  1
  Se  Se5  1  0.3982  0.5000  0.6401  1
  Se  Se6  1  0.5514  0.0000  0.3620  1
  Se  Se7  1  0.9456  0.0000  0.8771  1
]