data_MgCoF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   7.39
_cell_angle_alpha   110.89
_cell_angle_beta   110.89
_cell_angle_gamma   72.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCoF5
_chemical_formula_sum   'Mg2 Co2 F10'
_cell_volume   173.86
_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  0.43  0.81  0.66  1.0
  Mg  Mg1  1  0.81  0.19  0.97  1.0
  Co  Co2  1  0.37  0.0  0.31  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0
  F  F4  1  0.81  0.31  0.97  1.0
  F  F5  1  0.43  0.69  0.66  1.0
  F  F6  1  0.62  0.2  0.76  1.0
  F  F7  1  0.99  0.2  0.18  1.0
  F  F8  1  0.3  0.81  0.62  1.0
  F  F9  1  0.31  0.81  0.33  1.0
  F  F10  1  0.94  0.19  0.01  1.0
  F  F11  1  0.93  0.19  0.3  1.0
  F  F12  1  0.25  0.8  0.45  1.0
  F  F13  1  0.62  0.8  0.86  1.0

data_MgCoF5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   7.38
_cell_angle_alpha   97.89
_cell_angle_beta   110.78
_cell_angle_gamma   107.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCoF5
_chemical_formula_sum   'Mg2 Co2 F10'
_cell_volume   173.86
_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  0.78  0.19  0.34  1.0
  Mg  Mg1  1  0.83  0.81  0.03  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.06  0.0  0.69  1.0
  F  F4  1  0.63  0.81  0.7  1.0
  F  F5  1  0.69  0.19  0.38  1.0
  F  F6  1  0.75  0.2  0.14  1.0
  F  F7  1  0.78  0.31  0.34  1.0
  F  F8  1  0.8  0.2  0.55  1.0
  F  F9  1  0.81  0.8  0.82  1.0
  F  F10  1  0.83  0.69  0.03  1.0
  F  F11  1  0.86  0.8  0.24  1.0
  F  F12  1  0.92  0.81  0.99  1.0
  F  F13  1  0.98  0.19  0.67  1.0

Mg Mg Co Co F F F F F F F F F F
Mg Mg Co Co F F F F F F F F F F 0 8 o o o 0 5 o o o 0 13 o o o 1 4 o o o 1 10 o o + 1 6 o o o 2 9 o - o 3 10 - o o 4 6 o o o 5 13 o o o 7 10 o o o 7 11 o o o 8 12 o o o 9 12 o o o 