data_Zr2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   137.54
_cell_angle_beta   137.54
_cell_angle_gamma   61.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuSi
_chemical_formula_sum   'Zr2 Cu1 Si1'
_cell_volume   70.99
_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  0.96  0.0  0.32  1.0
  Zr  Zr3  1  0.0  0.0  0.64  1.0
  Cu  Cu0  1  0.0  0.96  0.32  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Zr2CuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.4
_cell_angle_alpha   111.23
_cell_angle_beta   111.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuSi
_chemical_formula_sum   'Zr2 Cu1 Si1'
_cell_volume   70.99
_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  0.32  0.36  0.36  1.0
  Zr  Zr1  1  0.64  0.64  0.64  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.36  0.32  0.36  1.0

Zr Zr Cu Si
Zr Zr Cu Si 0 2 + - o 0 1 + o o 0 3 + o o 1 2 o - o 1 3 o o + 2 3 o + o 