data_GeMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   6.06
_cell_angle_alpha   97.39
_cell_angle_beta   97.39
_cell_angle_gamma   44.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMoSe2
_chemical_formula_sum   'Ge1 Mo1 Se2'
_cell_volume   78.15
_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  0.58  0.0  0.0  1.0
  Se  Se2  1  0.99  0.0  0.76  1.0
  Se  Se3  1  0.18  0.0  0.24  1.0

data_GeMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.32
_cell_length_c   6.06
_cell_angle_alpha   97.39
_cell_angle_beta   90.0
_cell_angle_gamma   112.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMoSe2
_chemical_formula_sum   'Ge1 Mo1 Se2'
_cell_volume   78.15
_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  0.42  1.0  1.0
  Se  Se2  1  0.0  0.01  0.24  1.0
  Se  Se3  1  0.0  0.82  0.76  1.0

Ge Mo Se Se