data_[In2Ag2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.0722]
_cell_length_b [7.7362]
_cell_length_c [15.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [InAgSe]
_chemical_formula_sum '[In2 Ag2 Se2]'
_cell_volume [745.2060]
_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
[
  In  In0  1  0.1452  0.0000  0.4969  1
  In  In1  1  0.2286  0.5000  0.4781  1
  Ag  Ag2  2  0.5315  0.1842  0.4800  1
  Se  Se3  2  0.9151  0.2693  0.5322  1
]