data_Ca3Ta4(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   60.84
_cell_angle_beta   60.84
_cell_angle_gamma   60.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ta4(O6F)2
_chemical_formula_sum   'Ca3 Ta4 O12 F2'
_cell_volume   291.65
_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
  Ca  Ca0  1  0.13  0.92  0.0  1.0
  Ca  Ca1  1  0.0  0.16  0.0  1.0
  Ca  Ca2  1  0.87  0.92  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Ta  Ta4  1  0.87  0.08  0.0  1.0
  Ta  Ta5  1  0.0  0.84  0.0  1.0
  Ta  Ta6  1  0.13  0.08  0.0  1.0
  O  O7  1  0.36  0.36  0.44  1.0
  O  O8  1  0.71  0.68  0.06  1.0
  O  O9  1  0.0  0.28  0.44  1.0
  O  O10  1  0.0  0.64  0.06  1.0
  O  O11  1  0.29  0.68  0.06  1.0
  O  O12  1  0.64  0.36  0.44  1.0
  O  O13  1  0.64  0.64  0.56  1.0
  O  O14  1  0.29  0.32  0.94  1.0
  O  O15  1  0.0  0.72  0.56  1.0
  O  O16  1  0.0  0.36  0.94  1.0
  O  O17  1  0.71  0.32  0.94  1.0
  O  O18  1  0.36  0.64  0.56  1.0
  F  F19  1  0.0  0.0  0.53  1.0
  F  F20  1  0.0  0.0  0.48  1.0

data_Ca3Ta4(O6F)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   60.84
_cell_angle_beta   60.84
_cell_angle_gamma   60.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ta4(O6F)2
_chemical_formula_sum   'Ca3 Ta4 O12 F2'
_cell_volume   291.65
_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
  Ca  Ca0  1  0.08  0.13  1.0  1.0
  Ca  Ca1  1  0.08  0.87  1.0  1.0
  Ca  Ca2  1  0.84  0.0  1.0  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Ta  Ta4  1  0.16  0.0  1.0  1.0
  Ta  Ta5  1  0.92  0.13  1.0  1.0
  Ta  Ta6  1  0.92  0.87  1.0  1.0
  O  O7  1  0.28  0.0  0.44  1.0
  O  O8  1  0.32  0.29  0.94  1.0
  O  O9  1  0.32  0.71  0.94  1.0
  O  O10  1  0.36  0.0  0.94  1.0
  O  O11  1  0.36  0.36  0.44  1.0
  O  O12  1  0.36  0.64  0.44  1.0
  O  O13  1  0.64  0.36  0.56  1.0
  O  O14  1  0.64  0.64  0.56  1.0
  O  O15  1  0.64  0.0  0.06  1.0
  O  O16  1  0.68  0.29  0.06  1.0
  O  O17  1  0.68  0.71  0.06  1.0
  O  O18  1  0.72  0.0  0.56  1.0
  F  F19  1  0.0  0.0  0.47  1.0
  F  F20  1  0.0  0.0  0.52  1.0

Ca Ca Ca Ta Ta Ta Ta O O O O O O O O O O O O F F
Ca Ca Ca Ta Ta Ta Ta O O O O O O O O O O O O F F 0 3 o + o 0 11 o o o 1 6 o o o 1 16 o o - 2 5 + o o 2 8 o o o 3 4 - o o 4 17 o o - 5 10 o o o 6 14 o o - 7 12 o o o 7 18 o o o 8 16 + o - 8 10 + o o 8 12 o o o 9 20 o o o 9 19 o o o 9 12 - o o 10 14 o o - 12 18 o o o 12 20 + o o 12 13 o o o 13 18 o o o 14 16 o o o 14 18 o o o 15 20 o + o 15 19 o + o 15 18 o o o 18 19 o + o 19 20 o o o 