data_ZrCr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   20.96
_cell_angle_beta   20.96
_cell_angle_gamma   20.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Si
_chemical_formula_sum   'Zr1 Cr2 Si1'
_cell_volume   62.09
_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  0.0  0.0  0.05  1.0
  Cr  Cr0  1  0.0  0.0  0.83  1.0
  Cr  Cr1  1  0.0  0.0  0.26  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZrCr2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   2.99
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   102.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCr2Si
_chemical_formula_sum   'Zr2 Cr4 Si2'
_cell_volume   124.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.95  1.0
  Cr  Cr1  2  0.0  0.0  0.17  1.0
  Cr  Cr2  2  0.0  0.0  0.74  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

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