data_[Ba4Ca2Ga4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0412]
_cell_length_b [4.2820]
_cell_length_c [7.6936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ca(GaAs2)2]
_chemical_formula_sum '[Ba4 Ca2 Ga4 As8]'
_cell_volume [499.1214]
_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
[
  Ba  Ba0  4  0.1281  0.0000  0.5567  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.1665  0.5000  0.9793  1
  As  As3  4  0.0199  0.5000  0.7422  1
  As  As4  4  0.2095  0.0000  0.1817  1
]