data_CrRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   144.61
_cell_angle_beta   111.93
_cell_angle_gamma   79.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRuSe2
_chemical_formula_sum   'Cr1 Ru1 Se2'
_cell_volume   65.74
_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
  Ru  Ru1  1  0.0  0.0  0.86  1.0
  Se  Se2  1  0.52  0.0  0.85  1.0
  Se  Se3  1  0.0  0.8  0.01  1.0

data_CrRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   68.07
_cell_angle_beta   72.3
_cell_angle_gamma   72.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRuSe2
_chemical_formula_sum   'Cr1 Ru1 Se2'
_cell_volume   65.74
_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
  Ru  Ru1  1  0.86  0.0  0.14  1.0
  Se  Se2  1  0.01  -0.0  0.79  1.0
  Se  Se3  1  0.33  0.52  0.15  1.0

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