data_[Co6B2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [2.7896]
_cell_length_b [19.1567]
_cell_length_c [13.1957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Co3BAs3]
_chemical_formula_sum '[Co6 B2 As6]'
_cell_volume [705.1681]
_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
[
  Co  Co0  4  0.2500  0.4342  0.2606  1
  Co  Co1  2  0.2500  0.5000  0.0864  1
  B  B2  2  0.2500  0.5000  0.7976  1
  As  As3  4  0.2500  0.3915  0.8781  1
  As  As4  2  0.2500  0.5000  0.6179  1
]