data_GeMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.35
_cell_angle_alpha   102.04
_cell_angle_beta   102.04
_cell_angle_gamma   40.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMo2Se
_chemical_formula_sum   'Ge1 Mo2 Se1'
_cell_volume   64.85
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.25  0.0  0.85  1.0
  Mo  Mo2  1  0.8  0.0  0.36  1.0
  Se  Se3  1  0.52  0.0  0.61  1.0

data_GeMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.38
_cell_length_c   5.35
_cell_angle_alpha   102.04
_cell_angle_beta   90.0
_cell_angle_gamma   110.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMo2Se
_chemical_formula_sum   'Ge1 Mo2 Se1'
_cell_volume   64.85
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.2  0.64  1.0
  Mo  Mo2  1  0.0  0.75  0.15  1.0
  Se  Se3  1  0.0  0.48  0.39  1.0

Ge Mo Mo Se
Ge Mo Mo Se 0 1 o o - 0 2 - o o 1 3 o o o 2 3 o o o 