data_ZrCr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   126.08
_cell_angle_beta   126.08
_cell_angle_gamma   79.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Si
_chemical_formula_sum   'Zr1 Cr2 Si1'
_cell_volume   57.86
_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  0.04  0.0  0.73  1.0
  Cr  Cr0  1  0.0  0.0  0.46  1.0
  Cr  Cr1  1  0.0  0.04  0.73  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZrCr2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   4.51
_cell_angle_alpha   116.96
_cell_angle_beta   116.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Si
_chemical_formula_sum   'Zr1 Cr2 Si1'
_cell_volume   57.86
_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  Zr0  1  0.73  0.69  0.69  1.0
  Cr  Cr1  1  0.46  0.46  0.46  1.0
  Cr  Cr2  1  0.69  0.73  0.69  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Zr Cr Cr Si
Zr Cr Cr Si 0 2 o o o 0 1 o o o 0 3 o o + 1 2 o o o 2 3 o o + 