data_[Co2As4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.7422]
_cell_length_b [3.5142]
_cell_length_c [6.4072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CoAs2Se]
_chemical_formula_sum '[Co2 As4 Se2]'
_cell_volume [148.5379]
_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  2  0.0009  0.5000  0.4899  1
  As  As1  2  0.2615  0.0000  0.7161  1
  As  As2  2  0.4357  0.5000  0.9723  1
  Se  Se3  2  0.3019  0.5000  0.3217  1
]