data_CrRuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   148.16
_cell_angle_beta   148.16
_cell_angle_gamma   45.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRuSe
_chemical_formula_sum   'Cr1 Ru1 Se1'
_cell_volume   41.7
_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
  Cr  Cr0  1  0.0  0.0  0.03  1.0
  Ru  Ru1  1  0.0  0.0  0.35  1.0
  Se  Se2  1  0.0  0.0  0.43  1.0

data_CrRuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   112.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrRuSe
_chemical_formula_sum   'Cr2 Ru2 Se2'
_cell_volume   83.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cr  Cr0  2  0.0  0.0  0.97  1.0
  Ru  Ru1  2  0.0  0.0  0.65  1.0
  Se  Se2  2  0.0  0.0  0.57  1.0

Cr Ru Se
Cr Ru Se 0 1 o o o 1 2 o o o 