data_KMg2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   3.17
_cell_angle_alpha   101.7
_cell_angle_beta   101.7
_cell_angle_gamma   119.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Ga
_chemical_formula_sum   'K1 Mg2 Ga1'
_cell_volume   110.45
_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  0.0  1.0
  Mg  Mg2  1  0.03  0.86  0.45  1.0
  Mg  Mg3  1  0.03  0.14  0.45  1.0
  Ga  Ga0  1  0.33  0.0  0.0  1.0

data_KMg2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   6.11
_cell_length_c   6.62
_cell_angle_alpha   116.27
_cell_angle_beta   101.7
_cell_angle_gamma   94.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Ga
_chemical_formula_sum   'K1 Mg2 Ga1'
_cell_volume   110.45
_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  K0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.31  0.86  0.89  1.0
  Mg  Mg2  1  0.59  0.14  0.16  1.0
  Ga  Ga3  1  -0.0  0.0  0.33  1.0

K Mg Mg Ga
K Mg Mg Ga 0 2 o o o 0 1 o - o 0 1 o - - 0 3 o o o 1 2 o + o 1 3 o + + 