data_Ca2MnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   122.88
_cell_angle_beta   121.59
_cell_angle_gamma   86.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnSn
_chemical_formula_sum   'Ca2 Mn1 Sn1'
_cell_volume   106.26
_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  0.57  0.0  0.96  1.0
  Ca  Ca1  1  0.0  0.63  0.97  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.93  1.0

data_Ca2MnSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.15
_cell_length_b   5.25
_cell_length_c   5.38
_cell_angle_alpha   119.21
_cell_angle_beta   118.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnSn
_chemical_formula_sum   'Ca2 Mn1 Sn1'
_cell_volume   106.26
_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  0.03  0.66  0.66  1.0
  Ca  Ca1  1  0.61  0.04  0.61  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.07  0.07  0.07  1.0

Ca Ca Mn Sn
Ca Ca Mn Sn 0 2 + o + 0 3 + o o 1 2 o + + 1 3 o + o 2 3 o o - 