data_KCa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   10.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Mo
_chemical_formula_sum   'K1 Ca2 Mo1'
_cell_volume   146.41
_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
  Ca  Ca0  1  0.8  0.85  0.14  1.0
  Ca  Ca1  1  0.79  0.85  0.57  1.0
  Mo  Mo3  1  0.95  0.0  0.36  1.0

data_KCa2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   10.72
_cell_angle_alpha   90.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Mo
_chemical_formula_sum   'K1 Ca2 Mo1'
_cell_volume   146.41
_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
  Ca  Ca1  1  0.15  0.2  0.86  1.0
  Ca  Ca2  1  0.15  0.21  0.43  1.0
  Mo  Mo3  1  0.0  0.05  0.64  1.0

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