data_BaZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   137.47
_cell_angle_beta   137.47
_cell_angle_gamma   61.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSi2
_chemical_formula_sum   'Ba1 Zr1 Si2'
_cell_volume   95.68
_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  0.0  0.16  0.56  1.0
  Zr  Zr3  1  0.0  0.0  0.12  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.16  0.0  0.56  1.0

data_BaZrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.96
_cell_angle_alpha   111.27
_cell_angle_beta   111.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSi2
_chemical_formula_sum   'Ba1 Zr1 Si2'
_cell_volume   95.68
_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  0.4  0.56  0.4  1.0
  Zr  Zr1  1  0.12  0.12  0.12  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.56  0.4  0.4  1.0

Ba Zr Si Si
Ba Zr Si Si 0 3 o o o 1 2 o o o 