data_[Ca3Bi2As2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5246]
_cell_length_b [7.2612]
_cell_length_c [7.6875]
_cell_angle_alpha [76.9996]
_cell_angle_beta [86.1932]
_cell_angle_gamma [88.2070]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3Bi2(AsO6)2]
_chemical_formula_sum '[Ca3 Bi2 As2 O12]'
_cell_volume [299.7758]
_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
[
  Ca  Ca0  1  0.2620  0.2849  0.9241  1.0
  Ca  Ca1  1  0.7599  0.7179  0.0894  1.0
  Ca  Ca2  1  0.7699  0.0781  0.6910  1.0
  Bi  Bi3  1  0.2597  0.3917  0.4254  1.0
  Bi  Bi4  1  0.7387  0.5865  0.5794  1.0
  As  As5  1  0.3225  0.8116  0.8096  1.0
  As  As6  1  0.7885  0.2153  0.1904  1.0
  O  O7  1  0.0073  0.6107  0.3458  1.0
  O  O8  1  0.0105  0.8148  0.8047  1.0
  O  O9  1  0.0251  0.3402  0.6675  1.0
  O  O10  1  0.4320  0.9670  0.9252  1.0
  O  O11  1  0.4346  0.5907  0.9077  1.0
  O  O12  1  0.4676  0.2341  0.2255  1.0
  O  O13  1  0.4744  0.8795  0.6014  1.0
  O  O14  1  0.5073  0.3308  0.6419  1.0
  O  O15  1  0.5218  0.6026  0.3448  1.0
  O  O16  1  0.8603  0.0463  0.0719  1.0
  O  O17  1  0.9131  0.4166  0.0582  1.0
  O  O18  1  0.9305  0.1732  0.3910  1.0
]