data_[Mg1Cu2O4F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4379]
_cell_length_b [3.2367]
_cell_length_c [6.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgCu2(O2F)2]
_chemical_formula_sum '[Mg1 Cu2 O4 F2]'
_cell_volume [110.8469]
_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  1  0.2208  0.5000  0.8111  1
  Cu  Cu1  1  0.0930  0.5000  0.2974  1
  Cu  Cu2  1  0.7015  0.0000  0.7454  1
  O  O3  1  0.0172  0.0000  0.6278  1
  O  O4  1  0.4429  0.5000  0.4023  1
  O  O5  1  0.5062  0.5000  0.6254  1
  O  O6  1  0.9635  0.0000  0.3964  1
  F  F7  1  0.3957  0.0000  0.9486  1
  F  F8  1  0.9445  0.5000  0.9686  1
]