data_Sr2CaMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.35
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaMn
_chemical_formula_sum   'Sr2 Ca1 Mn1'
_cell_volume   154.73
_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
  Sr  Sr2  1  0.57  0.67  0.0  1.0
  Sr  Sr3  1  0.57  0.0  0.81  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.67  0.81  1.0

data_Sr2CaMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.15
_cell_length_b   5.35
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaMn
_chemical_formula_sum   'Sr2 Ca1 Mn1'
_cell_volume   154.73
_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
  Sr  Sr0  1  0.57  0.0  0.81  1.0
  Sr  Sr1  1  0.57  0.67  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  -0.0  0.67  0.81  1.0

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