data_ZrMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   8.33
_cell_angle_alpha   22.29
_cell_angle_beta   22.29
_cell_angle_gamma   22.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Se
_chemical_formula_sum   'Zr1 Mo2 Se1'
_cell_volume   72.86
_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  0.18  1.0
  Mo  Mo0  1  0.0  0.0  0.1  1.0
  Mo  Mo1  1  0.0  0.0  0.26  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrMo2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   3.22
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   102.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMo2Se
_chemical_formula_sum   'Zr2 Mo4 Se2'
_cell_volume   145.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.82  1.0
  Mo  Mo1  2  0.0  0.0  0.74  1.0
  Mo  Mo2  2  0.0  0.0  0.9  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

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