data_[Sr2Ca4Fe12As12]
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
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6226]
_cell_length_b [5.6530]
_cell_length_c [6.0603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrCa2(FeAs)6]
_chemical_formula_sum '[Sr2 Ca4 Fe12 As12]'
_cell_volume [514.8812]
_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  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.1674  0.5000  0.3356  1.0
  Fe  Fe2  8  0.1677  0.2506  0.8338  1.0
  Fe  Fe3  4  0.0000  0.2500  0.5000  1.0
  As  As4  4  0.0480  0.5000  0.8110  1.0
  As  As5  4  0.1201  0.0000  0.5234  1.0
  As  As6  4  0.2135  0.0000  0.1478  1.0
]