data_Ca2MnWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   58.8
_cell_angle_beta   58.8
_cell_angle_gamma   58.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnWO6
_chemical_formula_sum   'Ca2 Mn1 W1 O6'
_cell_volume   129.62
_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  0.22  1.0
  Ca  Ca1  1  0.0  0.0  0.15  1.0
  Mn  Mn2  1  0.0  0.0  0.98  1.0
  W  W3  1  0.0  0.0  0.17  1.0
  O  O4  1  0.8  0.7  0.43  1.0
  O  O5  1  0.28  0.38  0.97  1.0
  O  O6  1  0.48  0.69  0.43  1.0
  O  O7  1  0.72  0.61  0.43  1.0
  O  O8  1  0.17  0.42  0.97  1.0
  O  O9  1  0.55  0.2  0.97  1.0

data_Ca2MnWO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.73
_cell_angle_alpha   60.6
_cell_angle_beta   60.6
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnWO6
_chemical_formula_sum   'Ca2 Mn1 W1 O6'
_cell_volume   129.62
_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  0.78  0.22  1.0
  Ca  Ca1  1  0.0  0.85  0.15  1.0
  Mn  Mn2  1  0.0  0.02  0.98  1.0
  W  W3  1  0.0  0.83  0.17  1.0
  O  O4  1  0.3  0.57  0.93  1.0
  O  O5  1  0.31  0.57  0.6  1.0
  O  O6  1  0.39  0.57  0.76  1.0
  O  O7  1  0.58  0.03  0.55  1.0
  O  O8  1  0.62  0.03  0.62  1.0
  O  O9  1  0.8  0.03  0.73  1.0

Ca Ca Mn W O O O O O O
Ca Ca Mn W O O O O O O 0 3 o o o 1 3 o o o 1 2 o o - 2 3 o o + 4 7 o o o 5 8 o o o 5 9 o o o 6 7 o o o 