data_ZrMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   144.99
_cell_angle_beta   136.82
_cell_angle_gamma   56.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Se
_chemical_formula_sum   'Zr1 Mo2 Se1'
_cell_volume   69.95
_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  0.96  1.0
  Mo  Mo0  1  0.0  0.08  0.46  1.0
  Mo  Mo1  1  0.7  0.0  0.5  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.15
_cell_length_c   5.64
_cell_angle_alpha   111.59
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Se
_chemical_formula_sum   'Zr1 Mo2 Se1'
_cell_volume   69.95
_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  0.04  0.04  0.04  1.0
  Mo  Mo1  1  0.19  0.5  0.19  1.0
  Mo  Mo2  1  0.54  0.62  0.62  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Zr Mo Mo Se