data_[Fe1Co6As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Co  1.8800  1.3500  0.7683
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.8554]
_cell_length_b [6.8554]
_cell_length_c [3.4426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Fe(Co3As2)2]
_chemical_formula_sum '[Fe1 Co6 As4]'
_cell_volume [140.1121]
_cell_formula_units_Z [1]
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
[
  Fe  Fe0  1  0.6667  0.3333  0.0000  1.0
  Co  Co1  3  0.0607  0.5304  0.5000  1.0
  Co  Co2  3  0.1305  0.2609  0.0000  1.0
  As  As3  3  0.3019  0.1509  0.5000  1.0
  As  As4  1  0.3333  0.6667  0.0000  1.0
]