data_KMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   2.64
_cell_angle_alpha   100.22
_cell_angle_beta   100.22
_cell_angle_gamma   128.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo2Se
_chemical_formula_sum   'K1 Mo2 Se1'
_cell_volume   82.22
_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
  Mo  Mo1  1  0.44  0.97  0.0  1.0
  Mo  Mo2  1  0.44  0.03  0.0  1.0
  Se  Se3  1  0.87  0.0  0.0  1.0

data_KMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   5.25
_cell_length_c   6.6
_cell_angle_alpha   112.75
_cell_angle_beta   100.22
_cell_angle_gamma   93.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo2Se
_chemical_formula_sum   'K1 Mo2 Se1'
_cell_volume   82.22
_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
  Mo  Mo1  1  0.03  0.03  0.46  1.0
  Mo  Mo2  1  0.97  0.97  0.41  1.0
  Se  Se3  1  0.0  0.0  0.87  1.0

K Mo Mo Se