data_1521783
_publ_section_title
;
 Structure prediction for crystalline Ca3 Si Br2 using an environment
 dependent potential
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1624
_journal_page_last               1630
_journal_paper_doi
10.1002/(SICI)1521-3749(199910)625:10<1624::AID-ZAAC1624>3.0.CO;2-K
_journal_volume                  625
_journal_year                    1999
_chemical_formula_sum            'Br2 Ca3 Si'
_chemical_name_systematic        'Ca3 Si Br2'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.55
_cell_length_b                   4.55
_cell_length_c                   11.02
_cell_volume                     197.576
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Putz_ZAACAB_1999_812.cif
_cod_data_source_block           Br2Ca3Si1
_cod_original_cell_volume        197.5764
_cod_chemical_formula_sum_orig   'Br2 Ca3 Si1'
_cod_database_code               1521783
_cod_struct_determination_method theoretical
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 Ca+2 0 0 0.5 1 0.0
Br1 Br-1 0.3333 0.6667 0.663 1 0.0
Si1 Si-4 0 0 0 1 0.0
Ca2 Ca+2 0.3333 0.6667 0.145 1 0.0
