data_[Sr6Ca14]
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 [20.6178]
_cell_length_b [5.7445]
_cell_length_c [7.9415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Ca7]
_chemical_formula_sum '[Sr6 Ca14]'
_cell_volume [919.7865]
_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  0.1984  0.0000  0.6023  1.0
  Sr  Sr1  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  4  0.0978  0.5000  0.2993  1.0
  Ca  Ca3  4  0.1004  0.5000  0.8016  1.0
  Ca  Ca4  4  0.1994  0.0000  0.0974  1.0
  Ca  Ca5  2  0.0000  0.0000  0.5000  1.0
]