data_[Sr4Ca8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.8885]
_cell_length_b [4.0203]
_cell_length_c [9.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrCa2]
_chemical_formula_sum '[Sr4 Ca8]'
_cell_volume [555.0177]
_cell_formula_units_Z [4]
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  2  0.2759  0.0000  0.0506  1.0
  Sr  Sr1  2  0.4465  0.5000  0.3941  1.0
  Ca  Ca2  2  0.0021  0.0000  0.9953  1.0
  Ca  Ca3  2  0.1109  0.5000  0.7215  1.0
  Ca  Ca4  2  0.1674  0.5000  0.3367  1.0
  Ca  Ca5  2  0.3305  0.0000  0.6685  1.0
]