data_CrSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   39.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2Se
_chemical_formula_sum   'Cr1 Si2 Se1'
_cell_volume   59.59
_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  0.61  1.0
  Si  Si2  1  0.0  0.0  0.05  1.0
  Si  Si3  1  0.93  0.0  0.17  1.0
  Se  Se1  1  0.93  0.0  0.77  1.0

data_CrSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.85
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   109.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2Se
_chemical_formula_sum   'Cr1 Si2 Se1'
_cell_volume   59.59
_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  0.39  0.0  0.39  1.0
  Si  Si1  1  0.83  0.93  0.83  1.0
  Si  Si2  1  0.95  0.0  0.95  1.0
  Se  Se3  1  0.23  0.93  0.23  1.0

Cr Si Si Se
Cr Si Si Se 0 3 - o o 1 2 - o o 