data_[Mg30V1Cu1O32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  V  1.6300  1.3500  0.7775
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5277]
_cell_length_b [8.5277]
_cell_length_c [8.5351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30VCuO32]
_chemical_formula_sum '[Mg30 V1 Cu1 O32]'
_cell_volume [620.6872]
_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
[
  Mg  Mg0  8  0.0000  0.2476  0.2483  1
  Mg  Mg1  8  0.2479  0.5000  0.2518  1
  Mg  Mg2  4  0.2450  0.2450  0.0000  1
  Mg  Mg3  4  0.2489  0.2489  0.5000  1
  Mg  Mg4  2  0.0000  0.5000  0.0000  1
  Mg  Mg5  2  0.0000  0.5000  0.5000  1
  Mg  Mg6  1  0.0000  0.0000  0.5000  1
  Mg  Mg7  1  0.5000  0.5000  0.5000  1
  V  V8  1  0.5000  0.5000  0.0000  1
  Cu  Cu9  1  0.0000  0.0000  0.0000  1
  O  O10  8  0.2505  0.2505  0.2492  1
  O  O11  4  0.0000  0.2517  0.5000  1
  O  O12  4  0.0000  0.2632  0.0000  1
  O  O13  4  0.0000  0.5000  0.2506  1
  O  O14  4  0.2511  0.5000  0.5000  1
  O  O15  4  0.2565  0.5000  0.0000  1
  O  O16  2  0.0000  0.0000  0.2598  1
  O  O17  2  0.5000  0.5000  0.2496  1
]