data_[Ca2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8813]
_cell_length_b [5.9268]
_cell_length_c [5.9902]
_cell_angle_alpha [80.0965]
_cell_angle_beta [70.6549]
_cell_angle_gamma [75.4836]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaAs3]
_chemical_formula_sum '[Ca2 As6]'
_cell_volume [189.8169]
_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  0.3394  0.3161  0.3679  1.0
  As  As1  2  0.1897  0.8551  0.4083  1.0
  As  As2  2  0.2209  0.9881  0.9842  1.0
  As  As3  2  0.2209  0.4108  0.9006  1.0
]