data_[K2Ga2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3023]
_cell_length_b [6.9519]
_cell_length_c [7.1362]
_cell_angle_alpha [110.3004]
_cell_angle_beta [107.1312]
_cell_angle_gamma [107.4833]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KGaSe2]
_chemical_formula_sum '[K2 Ga2 Se4]'
_cell_volume [250.3627]
_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
[
  K  K0  2  0.2043  0.6989  0.4039  1.0
  Ga  Ga1  2  0.2518  0.0139  0.9998  1.0
  Se  Se2  2  0.1571  0.1542  0.3168  1.0
  Se  Se3  2  0.3886  0.7187  0.9961  1.0
]