data_Ba2ZrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   25.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrS4
_chemical_formula_sum   'Ba2 Zr1 S4'
_cell_volume   626.07
_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  0.0  0.22  1.0
  Ba  Ba1  1  0.0  0.0  0.39  1.0
  Zr  Zr6  1  0.5  0.5  0.31  1.0
  S  S2  1  0.5  0.5  0.21  1.0
  S  S3  1  0.5  0.0  0.31  1.0
  S  S4  1  0.0  0.5  0.31  1.0
  S  S5  1  0.5  0.5  0.41  1.0

Ba Ba Zr S S S S 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 o - o 0 5 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 2 3 o o o 2 6 o o o 
data_Ba2ZrS4
_symmetry_space_group_name_H-M   P4/mmm
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   25.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   123
_chemical_formula_structural   Ba2ZrS4
_chemical_formula_sum   'Ba2 Zr1 S4'
_cell_volume   626.07
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, 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  2  0.0  0.0  0.09  1.0
  Zr  Zr1  1  0.5  0.5  0.0  1.0
  S  S2  2  0.0  0.5  0.0  1.0
  S  S3  2  0.5  0.5  0.1  1.0

Ba Ba Zr S S S S