data_ZrGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   140.8
_cell_angle_beta   140.8
_cell_angle_gamma   56.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeSe2
_chemical_formula_sum   'Zr1 Ge1 Se2'
_cell_volume   81.38
_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
  Zr  Zr3  1  0.0  0.98  0.6  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.98  0.0  0.6  1.0
  Se  Se2  1  0.0  0.0  0.19  1.0

data_ZrGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.9
_cell_angle_alpha   109.6
_cell_angle_beta   109.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeSe2
_chemical_formula_sum   'Zr1 Ge1 Se2'
_cell_volume   81.38
_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
  Zr  Zr0  1  0.62  0.6  0.62  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.19  0.19  0.19  1.0
  Se  Se3  1  0.6  0.62  0.62  1.0

Zr Ge Se Se