data_CaMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   151.11
_cell_angle_beta   140.92
_cell_angle_gamma   49.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoCl2
_chemical_formula_sum   'Ca1 Mo1 Cl2'
_cell_volume   90.32
_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
  Ca  Ca0  1  0.0  0.0  0.07  1.0
  Mo  Mo3  1  0.67  0.0  0.94  1.0
  Cl  Cl1  1  0.67  0.0  0.2  1.0
  Cl  Cl2  1  0.0  0.0  0.99  1.0

data_CaMoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.47
_cell_length_c   6.68
_cell_angle_alpha   109.54
_cell_angle_beta   104.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoCl2
_chemical_formula_sum   'Ca1 Mo1 Cl2'
_cell_volume   90.32
_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
  Ca  Ca0  1  0.0  0.07  0.07  1.0
  Mo  Mo1  1  0.0  0.94  0.27  1.0
  Cl  Cl2  1  0.0  0.2  0.54  1.0
  Cl  Cl3  1  0.0  0.99  0.99  1.0

Ca Mo Cl Cl
Ca Mo Cl Cl 0 3 o o - 0 1 - o - 1 3 + o o 1 2 o o + 