data_BaZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSi2
_chemical_formula_sum   'Ba1 Zr1 Si2'
_cell_volume   97.09
_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
  Ba  Ba0  1  0.38  0.0  0.7  1.0
  Zr  Zr3  1  0.0  0.0  0.04  1.0
  Si  Si1  1  0.0  0.0  0.71  1.0
  Si  Si2  1  0.38  0.0  0.66  1.0

data_BaZrSi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaZrSi2
_chemical_formula_sum   'Ba1 Zr1 Si2'
_cell_volume   97.1
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba0  1  0.38  0.0  0.7  1.0
  Zr  Zr1  1  0.0  0.0  0.04  1.0
  Si  Si2  1  0.0  0.0  0.71  1.0
  Si  Si3  1  0.38  0.0  0.66  1.0

Ba Zr Si Si