data_KZr2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Ga
_chemical_formula_sum   'K1 Zr2 Ga1'
_cell_volume   93.29
_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
  Zr  Zr2  1  0.0  0.3  0.21  1.0
  Zr  Zr3  1  0.3  0.0  0.21  1.0
  Ga  Ga0  1  0.3  0.3  0.0  1.0

data_KZr2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZr2Ga
_chemical_formula_sum   'K2 Zr4 Ga2'
_cell_volume   186.59
_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  0.0  1.0
  Zr  Zr1  4  0.15  0.15  0.21  1.0
  Ga  Ga2  2  0.3  0.0  0.0  1.0

K Zr Zr Ga
K Zr Zr Ga 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 