data_CaMnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   4.74
_cell_angle_alpha   108.19
_cell_angle_beta   108.19
_cell_angle_gamma   28.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCl2
_chemical_formula_sum   'Ca1 Mn1 Cl2'
_cell_volume   105.36
_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  0.53  0.0  0.14  1.0
  Mn  Mn3  1  0.56  0.0  0.2  1.0
  Cl  Cl1  1  0.42  0.0  0.99  1.0
  Cl  Cl2  1  0.71  0.0  0.9  1.0

data_CaMnCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.74
_cell_length_c   7.02
_cell_angle_alpha   108.19
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCl2
_chemical_formula_sum   'Ca1 Mn1 Cl2'
_cell_volume   105.36
_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  0.0  0.14  0.53  1.0
  Mn  Mn1  1  0.0  0.2  0.56  1.0
  Cl  Cl2  1  0.0  0.9  0.71  1.0
  Cl  Cl3  1  0.0  0.99  0.42  1.0

Ca Mn Cl Cl
Ca Mn Cl Cl 0 1 o o o 0 2 o o - 0 3 o o - 1 3 o o - 2 3 o o o 