data_[Mn1Cu1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9993]
_cell_length_b [5.1023]
_cell_length_c [5.2970]
_cell_angle_alpha [117.8639]
_cell_angle_beta [90.0222]
_cell_angle_gamma [119.3141]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnCuF6]
_chemical_formula_sum '[Mn1 Cu1 F6]'
_cell_volume [99.4439]
_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
[
  Mn  Mn0  1  0.5000  0.0000  0.5000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1496  0.5390  0.2673  1.0
  F  F3  2  0.2578  0.1178  0.7459  1.0
  F  F4  2  0.3746  0.1196  0.2596  1.0
]