data_CaMnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   139.28
_cell_angle_beta   139.28
_cell_angle_gamma   58.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCl2
_chemical_formula_sum   'Ca1 Mn1 Cl2'
_cell_volume   83.9
_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  0.0  0.08  1.0
  Mn  Mn3  1  0.03  0.0  0.54  1.0
  Cl  Cl1  1  0.0  0.03  0.54  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_CaMnCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.84
_cell_angle_alpha   110.36
_cell_angle_beta   110.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnCl2
_chemical_formula_sum   'Ca1 Mn1 Cl2'
_cell_volume   83.9
_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  0.92  0.0  0.92  1.0
  Mn  Mn1  1  0.46  0.0  0.49  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.49  0.03  0.49  1.0

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