data_ZrGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   7.12
_cell_angle_alpha   149.9
_cell_angle_beta   149.59
_cell_angle_gamma   43.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeSe2
_chemical_formula_sum   'Zr1 Ge1 Se2'
_cell_volume   91.37
_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  0.85  0.0  0.84  1.0
  Ge  Ge0  1  0.0  0.0  0.93  1.0
  Se  Se1  1  0.85  0.0  0.28  1.0
  Se  Se2  1  0.0  0.0  0.8  1.0

data_ZrGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.73
_cell_length_c   7.12
_cell_angle_alpha   105.21
_cell_angle_beta   105.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeSe2
_chemical_formula_sum   'Zr1 Ge1 Se2'
_cell_volume   91.37
_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  0.0  0.84  0.99  1.0
  Ge  Ge1  1  0.0  0.93  0.93  1.0
  Se  Se2  1  0.0  0.28  0.43  1.0
  Se  Se3  1  0.0  0.8  0.8  1.0

Zr Ge Se Se
Zr Ge Se Se 0 1 + o o 0 2 o o + 1 2 - o + 1 2 - o o 1 3 o o o 2 2 + o + 2 2 o + + 2 3 o o - 2 3 + o o 