data_KMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoCl2
_chemical_formula_sum   'K1 Mo1 Cl2'
_cell_volume   112.49
_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  K2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.83  1.0
  Cl  Cl0  1  0.2  0.0  0.55  1.0
  Cl  Cl1  1  0.2  0.0  0.11  1.0

data_KMoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoCl2
_chemical_formula_sum   'K1 Mo1 Cl2'
_cell_volume   112.49
_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
  Mo  Mo1  1  0.0  0.0  0.83  1.0
  Cl  Cl2  1  0.2  0.0  0.11  1.0
  Cl  Cl3  1  0.2  0.0  0.55  1.0

K Mo Cl Cl
K Mo Cl Cl 0 1 o o - 0 3 o o o 1 2 o o o 