data_Cu2MoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59
_cell_length_b   2.59
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2MoRu
_chemical_formula_sum   'Cu2 Mo1 Ru1'
_cell_volume   54.35
_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
  Cu  Cu0  1  0.81  0.0  0.03  1.0
  Cu  Cu1  1  0.81  0.0  0.08  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.05  1.0

data_Cu2MoRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.59
_cell_length_b   2.59
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cu2MoRu
_chemical_formula_sum   'Cu2 Mo1 Ru1'
_cell_volume   54.36
_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
  Cu  Cu0  1  0.81  0.0  0.03  1.0
  Cu  Cu1  1  0.81  0.0  0.08  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.05  1.0

Cu Cu Mo Ru
Cu Cu Mo Ru 0 1 o o o 0 3 + o o 1 3 + o o 2 3 o o o 