data_[Co2Cu2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.7435]
_cell_length_b [3.5974]
_cell_length_c [20.9962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CoCuAs]
_chemical_formula_sum '[Co2 Cu2 As2]'
_cell_volume [207.2222]
_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  1  0.3341  0.0000  0.4039  1
  Co  Co1  1  0.8363  0.5000  0.4758  1
  Cu  Cu2  1  0.3546  0.5000  0.5976  1
  Cu  Cu3  1  0.8563  0.0000  0.6465  1
  As  As4  1  0.3361  0.0000  0.5152  1
  As  As5  1  0.8337  0.5000  0.3609  1
]