data_[Ca10Cu38As20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8529]
_cell_length_b [9.8688]
_cell_length_c [12.8866]
_cell_angle_alpha [77.0138]
_cell_angle_beta [80.9605]
_cell_angle_gamma [67.5442]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca5Cu19As10]
_chemical_formula_sum '[Ca10 Cu38 As20]'
_cell_volume [1124.8723]
_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  0.0983  0.5506  0.8505  1
  Ca  Ca1  2  0.1015  0.0517  0.3498  1
  Ca  Ca2  2  0.2980  0.6498  0.5500  1
  Ca  Ca3  2  0.2999  0.1515  0.0515  1
  Ca  Ca4  2  0.4998  0.2481  0.7495  1
  Cu  Cu5  2  0.0244  0.2309  0.5547  1
  Cu  Cu6  2  0.0248  0.7296  0.0562  1
  Cu  Cu7  2  0.0723  0.1096  0.7502  1
  Cu  Cu8  2  0.0781  0.5955  0.2507  1
  Cu  Cu9  2  0.1273  0.4942  0.4521  1
  Cu  Cu10  2  0.1278  0.9918  0.9495  1
  Cu  Cu11  2  0.1756  0.3696  0.6447  1
  Cu  Cu12  2  0.1764  0.8692  0.1448  1
  Cu  Cu13  2  0.2239  0.8300  0.7558  1
  Cu  Cu14  2  0.2695  0.2127  0.4422  1
  Cu  Cu15  2  0.2721  0.7053  0.9511  1
  Cu  Cu16  2  0.3286  0.5924  0.1497  1
  Cu  Cu17  2  0.3302  0.0914  0.6498  1
  Cu  Cu18  2  0.3758  0.4703  0.3453  1
  Cu  Cu19  2  0.3772  0.9690  0.8444  1
  Cu  Cu20  2  0.4233  0.9317  0.4551  1
  Cu  Cu21  2  0.4237  0.4302  0.9560  1
  Cu  Cu22  2  0.4621  0.3080  0.1543  1
  Cu  Cu23  2  0.4714  0.8077  0.6497  1
  As  As24  2  0.0032  0.1269  0.1268  1
  As  As25  2  0.0072  0.3737  0.3700  1
  As  As26  2  0.1968  0.9723  0.5737  1
  As  As27  2  0.2001  0.4694  0.0804  1
  As  As28  2  0.2018  0.7267  0.3261  1
  As  As29  2  0.2031  0.2274  0.8274  1
  As  As30  2  0.3927  0.0838  0.2739  1
  As  As31  2  0.3991  0.5729  0.7729  1
  As  As32  2  0.4023  0.3261  0.5257  1
  As  As33  2  0.4026  0.8280  0.0271  1
]