data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   4.82
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaI4
_chemical_formula_sum   'Ba1 Ca1 I4'
_cell_volume   300.24
_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  0.96  0.41  0.26  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  I  I2  1  0.82  0.0  0.61  1.0
  I  I3  1  0.66  0.41  0.3  1.0
  I  I4  1  0.57  0.41  0.22  1.0
  I  I5  1  0.41  0.0  0.9  1.0

data_BaCaI4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   7.31
_cell_length_c   8.52
_cell_angle_alpha   90.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaI4
_chemical_formula_sum   'Ba1 Ca1 I4'
_cell_volume   300.24
_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  0.59  0.04  0.74  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  I  I2  1  0.0  0.18  0.39  1.0
  I  I3  1  0.0  0.59  0.1  1.0
  I  I4  1  0.59  0.34  0.7  1.0
  I  I5  1  0.59  0.43  0.78  1.0

Ba Ca I I I I
Ba Ca I I I I 0 3 o o o 0 1 + + o 0 1 + o o 0 2 o + o 0 2 o o o 1 2 - o - 1 5 o o - 2 3 o - o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 4 5 o o - 