data_KGaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   146.42
_cell_angle_beta   146.42
_cell_angle_gamma   48.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaSe
_chemical_formula_sum   'K1 Ga1 Se1'
_cell_volume   82.99
_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
  K  K1  1  0.0  0.0  0.97  1.0
  Ga  Ga0  1  0.0  0.0  0.39  1.0
  Se  Se2  1  0.0  0.0  0.31  1.0

data_KGaSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   114.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KGaSe
_chemical_formula_sum   'K2 Ga2 Se2'
_cell_volume   165.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.03  1.0
  Ga  Ga1  2  0.0  0.0  0.61  1.0
  Se  Se2  2  0.0  0.0  0.69  1.0

K Ga Se
K Ga Se 0 2 o o + 1 2 o o o 