data_SrCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaI4
_chemical_formula_sum   'Sr1 Ca1 I4'
_cell_volume   279.14
_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
  Sr  Sr0  1  0.4  0.0  0.39  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  I  I2  1  0.64  0.0  0.0  1.0
  I  I3  1  0.4  0.32  0.39  1.0
  I  I4  1  0.4  0.68  0.39  1.0
  I  I5  1  0.16  0.0  0.0  1.0

data_SrCaI4
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.79
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrCaI4
_chemical_formula_sum   'Sr1 Ca1 I4'
_cell_volume   279.14
_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
  Sr  Sr0  1  0.39  0.0  0.4  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  I  I2  2  0.39  0.32  0.4  1.0
  I  I3  1  0.0  0.0  0.64  1.0
  I  I4  1  0.0  0.0  0.16  1.0

Sr Ca I I I I