data_KSrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   146.72
_cell_angle_beta   141.56
_cell_angle_gamma   51.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrMo2
_chemical_formula_sum   'K1 Sr1 Mo2'
_cell_volume   89.31
_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
  Sr  Sr3  1  0.0  0.0  0.77  1.0
  Mo  Mo1  1  0.0  0.11  0.87  1.0
  Mo  Mo2  1  0.84  0.0  0.9  1.0

data_KSrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.22
_cell_length_c   6.41
_cell_angle_alpha   109.22
_cell_angle_beta   106.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrMo2
_chemical_formula_sum   'K1 Sr1 Mo2'
_cell_volume   89.31
_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
  Sr  Sr1  1  0.0  0.77  0.77  1.0
  Mo  Mo2  1  0.0  0.9  0.06  1.0
  Mo  Mo3  1  0.89  0.76  0.76  1.0

K Sr Mo Mo
K Sr Mo Mo 0 3 - o - 1 2 o o o 