data_CaRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   4.86
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   92.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Se
_chemical_formula_sum   'Ca1 Ru2 Se1'
_cell_volume   79.79
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.26  0.43  0.16  1.0
  Ru  Ru2  1  0.47  0.43  0.05  1.0
  Se  Se3  1  0.86  0.0  0.11  1.0

data_CaRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.21
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Se
_chemical_formula_sum   'Ca1 Ru2 Se1'
_cell_volume   79.79
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.53  0.95  0.57  1.0
  Ru  Ru2  1  0.74  0.84  0.57  1.0
  Se  Se3  1  0.14  0.89  0.0  1.0

Ca Ru Ru Se
Ca Ru Ru Se 0 3 - o o 1 2 o o o 