data_[Sr4Ca4]
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 [C2/m]
_cell_length_a [14.7764]
_cell_length_b [4.1727]
_cell_length_c [6.9910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrCa]
_chemical_formula_sum '[Sr4 Ca4]'
_cell_volume [386.1793]
_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  4  0.1206  0.5000  0.7978  1.0
  Ca  Ca1  4  0.1303  0.0000  0.3049  1.0
]