data_KCa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   151.03
_cell_angle_beta   134.03
_cell_angle_gamma   55.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Mo
_chemical_formula_sum   'K1 Ca2 Mo1'
_cell_volume   142.36
_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  0.56  1.0
  Ca  Ca0  1  0.0  0.0  0.85  1.0
  Ca  Ca1  1  0.0  0.9  0.31  1.0
  Mo  Mo3  1  0.86  0.0  0.47  1.0

data_KCa2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.81
_cell_length_c   7.44
_cell_angle_alpha   112.98
_cell_angle_beta   104.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Mo
_chemical_formula_sum   'K1 Ca2 Mo1'
_cell_volume   142.36
_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  0.44  0.44  0.44  1.0
  Ca  Ca1  1  0.15  0.15  0.15  1.0
  Ca  Ca2  1  0.69  0.6  0.6  1.0
  Mo  Mo3  1  0.39  0.53  0.39  1.0

K Ca Ca Mo
KCa2Mo crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KCa2Mo cluster. K(1) is bonded in a single-bond geometry to one Ca(1), one Ca(2), and one Mo(1) atom. The K(1)-Ca(1) bond length is 2.17 Å. The K(1)-Ca(2) bond length is 1.28 Å. The K(1)-Mo(1) bond length is 0.75 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one K(1) and one Mo(1) atom. The Ca(1)-Mo(1) bond length is 2.25 Å. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to one K(1) and one Mo(1) atom. The Ca(2)-Mo(1) bond length is 1.54 Å. Mo(1) is bonded in a single-bond geometry to one K(1), one Ca(1), and one Ca(2) atom.