data_[Cr2Ga2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.3930]
_cell_length_b [7.4613]
_cell_length_c [6.3663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CrGaSe3]
_chemical_formula_sum '[Cr2 Ga2 Se6]'
_cell_volume [873.6795]
_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
[
  Cr  Cr0  2  0.0000  0.3317  0.9124  1
  Ga  Ga1  2  0.0000  0.0750  0.3306  1
  Se  Se2  4  0.0922  0.1281  0.0348  1
  Se  Se3  2  0.0000  0.3646  0.5386  1
]