data_MgCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   131.31
_cell_angle_beta   131.31
_cell_angle_gamma   71.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuF4
_chemical_formula_sum   'Mg2 Cu2 F8'
_cell_volume   130.7
_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
  Mg  Mg0  1  0.0  0.0  0.54  1.0
  Mg  Mg1  1  0.0  0.0  0.51  1.0
  Cu  Cu2  1  0.0  0.55  0.0  1.0
  Cu  Cu3  1  0.55  0.0  0.0  1.0
  F  F4  1  0.96  0.59  0.66  1.0
  F  F5  1  0.96  0.59  0.34  1.0
  F  F6  1  0.59  0.96  0.37  1.0
  F  F7  1  0.51  0.96  0.34  1.0
  F  F8  1  0.59  0.96  0.68  1.0
  F  F9  1  0.51  0.96  0.66  1.0
  F  F10  1  0.04  0.59  0.68  1.0
  F  F11  1  0.04  0.59  0.37  1.0

data_MgCuF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   6.19
_cell_angle_alpha   114.34
_cell_angle_beta   114.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuF4
_chemical_formula_sum   'Mg2 Cu2 F8'
_cell_volume   130.7
_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
  Mg  Mg0  1  0.46  0.0  0.46  1.0
  Mg  Mg1  1  0.49  0.0  0.49  1.0
  Cu  Cu2  1  0.0  0.0  0.55  1.0
  Cu  Cu3  1  0.55  0.55  0.55  1.0
  F  F4  1  0.22  0.59  0.26  1.0
  F  F5  1  0.25  0.59  0.21  1.0
  F  F6  1  0.28  0.96  0.87  1.0
  F  F7  1  0.3  0.96  0.81  1.0
  F  F8  1  0.59  0.96  0.18  1.0
  F  F9  1  0.62  0.96  0.13  1.0
  F  F10  1  0.91  0.59  0.95  1.0
  F  F11  1  0.93  0.59  0.89  1.0

Mg Mg Cu Cu F F F F F F F F