data_KCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.93
_cell_length_b   10.93
_cell_length_c   10.93
_cell_angle_alpha   14.56
_cell_angle_beta   14.56
_cell_angle_gamma   14.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuMo2
_chemical_formula_sum   'K1 Cu1 Mo2'
_cell_volume   71.77
_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
  Cu  Cu0  1  0.0  0.0  0.22  1.0
  Mo  Mo2  1  0.0  0.0  0.78  1.0
  Mo  Mo3  1  0.0  0.0  0.66  1.0

data_KCuMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   98.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCuMo2
_chemical_formula_sum   'K2 Cu2 Mo4'
_cell_volume   143.53
_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
  Cu  Cu1  2  0.0  0.0  0.78  1.0
  Mo  Mo2  2  0.0  0.0  0.22  1.0
  Mo  Mo3  2  0.0  0.0  0.34  1.0

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