data_K2Ca2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91
_cell_length_b   10.91
_cell_length_c   10.91
_cell_angle_alpha   156.22
_cell_angle_beta   156.22
_cell_angle_gamma   33.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Ca2Mo
_chemical_formula_sum   'K2 Ca2 Mo1'
_cell_volume   210.77
_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  K2  1  0.0  0.25  0.22  1.0
  K  K3  1  0.25  0.0  0.22  1.0
  Ca  Ca0  1  0.0  0.0  0.08  1.0
  Ca  Ca1  1  0.0  0.0  0.79  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

data_K2Ca2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   106.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2Ca2Mo
_chemical_formula_sum   'K4 Ca4 Mo2'
_cell_volume   421.54
_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  4  0.09  0.88  0.97  1.0
  Ca  Ca1  2  0.08  0.0  0.08  1.0
  Ca  Ca2  2  0.29  0.5  0.79  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

K K Ca Ca Mo