# generated using pymatgen
data_CaCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39285639
_cell_length_b   5.39285589
_cell_length_c   6.40659380
_cell_angle_alpha   114.88959807
_cell_angle_beta   114.88959598
_cell_angle_gamma   89.99717433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuF4
_chemical_formula_sum   'Ca2 Cu2 F8'
_cell_volume   149.72623307
_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
  Ca  Ca0  1  0.24999872  0.25000128  0.50000000  1.0
  Ca  Ca1  1  0.75000128  0.74999872  0.50000000  1.0
  Cu  Cu2  1  -0.00000000  0.50000000  -0.00000000  1.0
  Cu  Cu3  1  0.50000000  -0.00000000  -0.00000000  1.0
  F  F4  1  0.94922577  0.44922577  0.25604414  1.0
  F  F5  1  0.69320299  0.19320299  0.74397694  1.0
  F  F6  1  0.05077423  0.55077423  0.74395586  1.0
  F  F7  1  0.19319355  0.05071880  0.74395559  1.0
  F  F8  1  0.30679701  0.80679701  0.25602306  1.0
  F  F9  1  0.44928120  0.30680645  0.25604441  1.0
  F  F10  1  0.80680645  0.94928120  0.25604441  1.0
  F  F11  1  0.55071880  0.69319355  0.74395559  1.0