data_[Ga1Ag1P2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ag  1.9300  1.6000  1.0867
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.4490]
_cell_length_b [6.4490]
_cell_length_c [18.4677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [GaAg(PSe3)2]
_chemical_formula_sum '[Ga1 Ag1 P2 Se6]'
_cell_volume [665.1594]
_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
[
  Ga  Ga0  1  0.0000  0.0000  0.5000  1
  Ag  Ag1  1  0.6667  0.3333  0.5000  1
  P  P2  2  0.3333  0.6667  0.5612  1
  Se  Se3  6  0.0192  0.3189  0.5939  1
]