data_[Sr6Li4Ca6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.8469]
_cell_length_b [5.8493]
_cell_length_c [19.3302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr3Li2Ca3]
_chemical_formula_sum '[Sr6 Li4 Ca6]'
_cell_volume [661.0983]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.1462  1.0
  Sr  Sr1  2  0.0000  0.0000  0.5000  1.0
  Li  Li2  4  0.0000  0.0000  0.2503  1.0
  Ca  Ca3  4  0.0000  0.5000  0.3554  1.0
  Ca  Ca4  2  0.0000  0.0000  0.0000  1.0
]