data_ZrOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   4.76
_cell_angle_alpha   95.92
_cell_angle_beta   95.92
_cell_angle_gamma   37.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOsSe2
_chemical_formula_sum   'Zr1 Os1 Se2'
_cell_volume   81.29
_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  0.85  0.0  0.31  1.0
  Os  Os0  1  0.76  0.0  0.28  1.0
  Se  Se1  1  0.6  0.0  0.53  1.0
  Se  Se2  1  0.52  0.0  0.69  1.0

data_ZrOsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.76
_cell_length_c   5.29
_cell_angle_alpha   95.92
_cell_angle_beta   108.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOsSe2
_chemical_formula_sum   'Zr1 Os1 Se2'
_cell_volume   81.29
_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  0.31  0.85  1.0
  Os  Os1  1  0.0  0.28  0.76  1.0
  Se  Se2  1  0.0  0.53  0.6  1.0
  Se  Se3  1  0.0  0.69  0.52  1.0

Zr Os Se Se