data_Zr2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   37.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RuSe
_chemical_formula_sum   'Zr2 Ru1 Se1'
_cell_volume   74.96
_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  Zr2  1  0.15  0.0  0.2  1.0
  Zr  Zr3  1  0.0  0.0  0.47  1.0
  Ru  Ru0  1  0.15  0.0  0.89  1.0
  Se  Se1  1  0.0  0.0  0.69  1.0

data_Zr2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.29
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   108.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RuSe
_chemical_formula_sum   'Zr2 Ru1 Se1'
_cell_volume   74.96
_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  0.53  0.0  0.53  1.0
  Zr  Zr1  1  0.8  0.15  0.8  1.0
  Ru  Ru2  1  0.11  0.15  0.11  1.0
  Se  Se3  1  0.31  0.0  0.31  1.0

Zr Zr Ru Se
Zr Zr Ru Se 0 1 o o o 0 2 o o - 1 3 o o o 2 3 o o o 