data_Cr2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   135.34
_cell_angle_beta   135.34
_cell_angle_gamma   65.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2RuSe
_chemical_formula_sum   'Cr2 Ru1 Se1'
_cell_volume   54.22
_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
  Cr  Cr0  1  0.0  0.83  0.03  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.83  0.0  0.03  1.0
  Se  Se3  1  0.0  0.0  0.06  1.0

data_Cr2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   4.81
_cell_angle_alpha   112.33
_cell_angle_beta   112.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2RuSe
_chemical_formula_sum   'Cr2 Ru1 Se1'
_cell_volume   54.22
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.2  0.03  0.2  1.0
  Ru  Ru2  1  0.03  0.2  0.2  1.0
  Se  Se3  1  0.06  0.06  0.06  1.0

Cr Cr Ru Se
Cr Cr Ru Se 0 3 o + o 0 2 - + o 1 3 o o o 2 3 + o o 