data_[Ca2Si4As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3087]
_cell_length_b [3.5543]
_cell_length_c [5.2396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSi2As]
_chemical_formula_sum '[Ca2 Si4 As2]'
_cell_volume [164.8399]
_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
[
  Ca  Ca0  2  0.2552  0.0000  0.7566  1
  Si  Si1  2  0.0248  0.0000  0.0945  1
  Si  Si2  2  0.2394  0.5000  0.2446  1
  As  As3  2  0.4806  0.0000  0.4043  1
]