data_K2BaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.64
_cell_length_b   13.64
_cell_length_c   13.64
_cell_angle_alpha   15.51
_cell_angle_beta   15.51
_cell_angle_gamma   15.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaMo
_chemical_formula_sum   'K2 Ba1 Mo1'
_cell_volume   157.98
_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  0.34  1.0
  K  K2  1  0.0  0.0  0.03  1.0
  Ba  Ba0  1  0.0  0.0  0.32  1.0
  Mo  Mo3  1  0.0  0.0  0.33  1.0

data_K2BaMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.37
_cell_length_b   3.68
_cell_length_c   13.64
_cell_angle_alpha   90.0
_cell_angle_beta   98.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2BaMo
_chemical_formula_sum   'K4 Ba2 Mo2'
_cell_volume   315.96
_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  0.97  1.0
  K  K1  2  -0.0  0.0  0.66  1.0
  Ba  Ba2  2  -0.0  0.0  0.68  1.0
  Mo  Mo3  2  -0.0  0.0  0.67  1.0

K K Ba Mo
K K Ba Mo 0 3 o o o 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 2 3 o o o 