data_ZrCo2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Si
_chemical_formula_sum   'Zr1 Co2 Si1'
_cell_volume   52.58
_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  0.33  1.0
  Co  Co0  1  0.41  0.41  0.34  1.0
  Co  Co1  1  0.41  0.41  0.32  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZrCo2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCo2Si
_chemical_formula_sum   'Zr2 Co4 Si2'
_cell_volume   105.15
_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  0.33  1.0
  Co  Co1  2  0.41  0.0  0.32  1.0
  Co  Co2  2  0.41  0.0  0.34  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

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