data_Ca2LaF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   9.89
_cell_angle_alpha   90.85
_cell_angle_beta   90.85
_cell_angle_gamma   61.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaF7
_chemical_formula_sum   'Ca2 La1 F7'
_cell_volume   138.96
_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  0.44  0.0  0.31  1.0
  Ca  Ca1  1  0.25  0.0  0.41  1.0
  La  La2  1  0.06  0.0  0.89  1.0
  F  F3  1  0.23  0.0  0.12  1.0
  F  F4  1  0.52  0.0  0.26  1.0
  F  F5  1  0.03  0.0  0.55  1.0
  F  F6  1  0.98  0.0  0.27  1.0
  F  F7  1  0.54  0.0  0.65  1.0
  F  F8  1  0.8  0.0  0.13  1.0
  F  F9  1  0.32  0.0  0.66  1.0

data_Ca2LaF7
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   7.03
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2LaF7
_chemical_formula_sum   'Ca4 La2 F14'
_cell_volume   278.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.25  0.0  0.41  1.0
  Ca  Ca1  2  0.44  0.0  0.31  1.0
  La  La2  2  0.06  0.0  0.89  1.0
  F  F3  2  0.02  0.5  0.26  1.0
  F  F4  2  0.03  0.0  0.55  1.0
  F  F5  2  0.04  0.5  0.65  1.0
  F  F6  2  0.23  0.0  0.12  1.0
  F  F7  2  0.3  0.5  0.13  1.0
  F  F8  2  0.32  0.0  0.66  1.0
  F  F9  2  0.48  0.5  0.27  1.0

Ca Ca La F F F F F F F
Ca Ca La F F F F F F F 0 4 o o o 0 1 o o o 0 3 o o o 0 6 - o o 1 5 o o o 1 6 - o o 2 8 - o + 2 9 o o o 2 3 o o + 3 8 - o o 3 6 - o o 3 4 o o o 4 6 o o o 4 8 o o o 5 9 o o o 6 8 o o o 7 9 o o o 