data_Zr2CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.89
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuSe
_chemical_formula_sum   'Zr2 Cu1 Se1'
_cell_volume   73.16
_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  0.5  0.0  0.86  1.0
  Zr  Zr3  1  0.06  0.95  0.67  1.0
  Cu  Cu0  1  0.2  0.0  0.4  1.0
  Se  Se1  1  0.31  0.95  0.01  1.0

data_Zr2CuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.89
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuSe
_chemical_formula_sum   'Zr2 Cu1 Se1'
_cell_volume   73.16
_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  0.06  0.95  0.67  1.0
  Zr  Zr1  1  0.5  0.0  0.86  1.0
  Cu  Cu2  1  0.2  0.0  0.4  1.0
  Se  Se3  1  0.31  0.95  0.01  1.0

Zr Zr Cu Se