data_SrCu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   136.89
_cell_angle_beta   136.89
_cell_angle_gamma   62.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2Mo
_chemical_formula_sum   'Sr1 Cu2 Mo1'
_cell_volume   77.27
_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
  Sr  Sr3  1  0.0  0.0  0.71  1.0
  Cu  Cu0  1  0.0  0.03  0.36  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.03  0.0  0.36  1.0

data_SrCu2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.51
_cell_angle_alpha   111.55
_cell_angle_beta   111.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2Mo
_chemical_formula_sum   'Sr1 Cu2 Mo1'
_cell_volume   77.27
_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
  Sr  Sr0  1  0.71  0.71  0.71  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.33  0.36  0.33  1.0
  Mo  Mo3  1  0.36  0.33  0.33  1.0

Sr Cu Cu Mo