data_KCa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   3.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Mo
_chemical_formula_sum   'K1 Ca2 Mo1'
_cell_volume   119.42
_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  0.06  0.91  0.73  1.0
  Ca  Ca1  1  0.06  0.09  0.73  1.0
  Mo  Mo3  1  0.12  0.0  0.0  1.0

data_KCa2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.46
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KCa2Mo
_chemical_formula_sum   'K1 Ca2 Mo1'
_cell_volume   119.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.73  0.09  0.06  1.0
  Mo  Mo2  1  -0.0  0.0  0.12  1.0

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