data_ZrMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.38
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoSe2
_chemical_formula_sum   'Zr1 Mo1 Se2'
_cell_volume   77.29
_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  0.0  0.0  1.0
  Mo  Mo0  1  0.66  0.0  0.45  1.0
  Se  Se1  1  0.66  0.69  0.36  1.0
  Se  Se2  1  0.66  0.69  0.54  1.0

data_ZrMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.38
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoSe2
_chemical_formula_sum   'Zr1 Mo1 Se2'
_cell_volume   77.29
_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  0.0  0.0  1.0
  Mo  Mo1  1  0.66  0.0  0.45  1.0
  Se  Se2  1  0.66  0.69  0.36  1.0
  Se  Se3  1  0.66  0.69  0.54  1.0

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