data_CoReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   147.31
_cell_angle_beta   133.22
_cell_angle_gamma   58.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoReSe2
_chemical_formula_sum   'Co1 Re1 Se2'
_cell_volume   63.29
_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
  Co  Co0  1  0.0  0.0  0.49  1.0
  Re  Re1  1  0.0  0.16  0.6  1.0
  Se  Se2  1  0.0  0.0  0.4  1.0
  Se  Se3  1  0.53  0.0  0.57  1.0

data_CoReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.33
_cell_length_c   5.45
_cell_angle_alpha   113.39
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoReSe2
_chemical_formula_sum   'Co1 Re1 Se2'
_cell_volume   63.29
_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
  Co  Co0  1  0.51  0.51  0.51  1.0
  Re  Re1  1  0.4  0.56  0.56  1.0
  Se  Se2  1  0.6  0.6  0.6  1.0
  Se  Se3  1  0.96  0.43  0.96  1.0

Co Re Se Se